2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-[[3-(3-carboxypropanoyloxymethoxycarbonyl)-4-[(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]phenyl]methoxycarbonyl]amino]benzoyl]amino]-5-[2-[2-[2-[2-[[2-[2-[[2-[2-[2-[2-[2-[2-[4-carbamimidamido-2-[[2-[[2-carboxy-1-(3,5-dichlorophenyl)ethyl]amino]-2-oxoethyl]carbamoyl]phenoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl-[2-[2-[2-[3-[4-[4-(4-chlorophenoxy)phenyl]sulfonyl-4-(hydroxycarbamoyl)piperidin-1-yl]propanoylamino]ethoxy]ethoxy]ethyl]amino]-2-oxoethoxy]ethoxymethyl-hydroxyphosphoryl]methoxy]ethoxy]acetyl]-[2-[2-[2-[[2-[2-[N-[2-[4-[4-(2,3-dihydropyrrol-1-yl)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethoxy]carbonyl-2-[[3-(dimethylamino)-3-oxopropyl]disulfanyl]anilino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid

C161H202Cl3N23O61P2S3 — CID 91130174

About 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-[[3-(3-carboxypropanoyloxymethoxycarbonyl)-4-[(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]phenyl]methoxycarbonyl]amino]benzoyl]amino]-5-[2-[2-[2-[2-[[2-[2-[[2-[2-[2-[2-[2-[2-[4-carbamimidamido-2-[[2-[[2-carboxy-1-(3,5-dichlorophenyl)ethyl]amino]-2-oxoethyl]carbamoyl]phenoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl-[2-[2-[2-[3-[4-[4-(4-chlorophenoxy)phenyl]sulfonyl-4-(hydroxycarbamoyl)piperidin-1-yl]propanoylamino]ethoxy]ethoxy]ethyl]amino]-2-oxoethoxy]ethoxymethyl-hydroxyphosphoryl]methoxy]ethoxy]acetyl]-[2-[2-[2-[[2-[2-[N-[2-[4-[4-(2,3-dihydropyrrol-1-yl)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethoxy]carbonyl-2-[[3-(dimethylamino)-3-oxopropyl]disulfanyl]anilino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid

2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-[[3-(3-carboxypropanoyloxymethoxycarbonyl)-4-[(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]phenyl]methoxycarbonyl]amino]benzoyl]amino]-5-[2-[2-[2-[2-[[2-[2-[[2-[2-[2-[2-[2-[2-[4-carbamimidamido-2-[[2-[[2-carboxy-1-(3,5-dichlorophenyl)ethyl]amino]-2-oxoethyl]carbamoyl]phenoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl-[2-[2-[2-[3-[4-[4-(4-chlorophenoxy)phenyl]sulfonyl-4-(hydroxycarbamoyl)piperidin-1-yl]propanoylamino]ethoxy]ethoxy]ethyl]amino]-2-oxoethoxy]ethoxymethyl-hydroxyphosphoryl]methoxy]ethoxy]acetyl]-[2-[2-[2-[[2-[2-[N-[2-[4-[4-(2,3-dihydropyrrol-1-yl)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethoxy]carbonyl-2-[[3-(dimethylamino)-3-oxopropyl]disulfanyl]anilino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid (PubChem CID 91130174) has the molecular formula C161H202Cl3N23O61P2S3 and a molecular weight of 3699.99 g/mol. Its IUPAC name is 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-[[3-(3-carboxypropanoyloxymethoxycarbonyl)-4-[(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]phenyl]methoxycarbonyl]amino]benzoyl]amino]-5-[2-[2-[2-[2-[[2-[2-[[2-[2-[2-[2-[2-[2-[4-carbamimidamido-2-[[2-[[2-carboxy-1-(3,5-dichlorophenyl)ethyl]amino]-2-oxoethyl]carbamoyl]phenoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl-[2-[2-[2-[3-[4-[4-(4-chlorophenoxy)phenyl]sulfonyl-4-(hydroxycarbamoyl)piperidin-1-yl]propanoylamino]ethoxy]ethoxy]ethyl]amino]-2-oxoethoxy]ethoxymethyl-hydroxyphosphoryl]methoxy]ethoxy]acetyl]-[2-[2-[2-[[2-[2-[N-[2-[4-[4-(2,3-dihydropyrrol-1-yl)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethoxy]carbonyl-2-[[3-(dimethylamino)-3-oxopropyl]disulfanyl]anilino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-[[3-(3-carboxypropanoyloxymethoxycarbonyl)-4-[(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]phenyl]methoxycarbonyl]amino]benzoyl]amino]-5-[2-[2-[2-[2-[[2-[2-[[2-[2-[2-[2-[2-[2-[4-carbamimidamido-2-[[2-[[2-carboxy-1-(3,5-dichlorophenyl)ethyl]amino]-2-oxoethyl]carbamoyl]phenoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl-[2-[2-[2-[3-[4-[4-(4-chlorophenoxy)phenyl]sulfonyl-4-(hydroxycarbamoyl)piperidin-1-yl]propanoylamino]ethoxy]ethoxy]ethyl]amino]-2-oxoethoxy]ethoxymethyl-hydroxyphosphoryl]methoxy]ethoxy]acetyl]-[2-[2-[2-[[2-[2-[N-[2-[4-[4-(2,3-dihydropyrrol-1-yl)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethoxy]carbonyl-2-[[3-(dimethylamino)-3-oxopropyl]disulfanyl]anilino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
• PubChem CID: 91130174
• Molecular Formula: C161H202Cl3N23O61P2S3
• Molecular Weight: 3699.99 g/mol
• Exact Mass: 3696.11
• IUPAC Name: 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-[[3-(3-carboxypropanoyloxymethoxycarbonyl)-4-[(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]phenyl]methoxycarbonyl]amino]benzoyl]amino]-5-[2-[2-[2-[2-[[2-[2-[[2-[2-[2-[2-[2-[2-[4-carbamimidamido-2-[[2-[[2-carboxy-1-(3,5-dichlorophenyl)ethyl]amino]-2-oxoethyl]carbamoyl]phenoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl-[2-[2-[2-[3-[4-[4-(4-chlorophenoxy)phenyl]sulfonyl-4-(hydroxycarbamoyl)piperidin-1-yl]propanoylamino]ethoxy]ethoxy]ethyl]amino]-2-oxoethoxy]ethoxymethyl-hydroxyphosphoryl]methoxy]ethoxy]acetyl]-[2-[2-[2-[[2-[2-[N-[2-[4-[4-(2,3-dihydropyrrol-1-yl)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethoxy]carbonyl-2-[[3-(dimethylamino)-3-oxopropyl]disulfanyl]anilino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
• SMILES: [H]/N=C(\N)Nc1ccc(OCCNC(=O)COCCOCCN(CCOCCOCCNC(=O)CCN2CCC(C(=O)NO)(S(=O)(=O)c3ccc(Oc4ccc(Cl)cc4)cc3)CC2)C(=O)COCCOCP(=O)(O)COCCOCC(=O)N(CCOCCOCCNC(=O)COCCN(C(=O)OCC(=O)C2(O)Cc3c(O)c4c(c(O)c3C(OC3CC(N5C=CCC5)C(O)C(C)O3)C2)C(=O)c2c(OC)cccc2C4=O)c2ccccc2SSCCC(=O)N(C)C)CCOCCOCCOCCNC(=O)CCC(NC(=O)c2ccc(N(Cc3cnc4nc(N)[nH]c(=O)c4n3)C(=O)OCc3ccc(OP4(=O)OCCCO4)c(C(=O)OCOC(=O)CCC(=O)O)c3)cc2)C(=O)O)c(C(=O)NCC(=O)NC(CC(=O)O)c2cc(Cl)cc(Cl)c2)c1
• InChI: InChI=1S/C161H202Cl3N23O61P2S3/c1-100-144(202)120(183-43-7-8-44-183)85-138(245-100)247-124-87-160(216,86-116-140(124)148(206)142-141(146(116)204)145(203)113-11-9-13-123(223-4)139(113)147(142)205)126(188)92-240-158(214)186(119-12-5-6-14-125(119)252-251-78-36-132(194)181(2)3)52-63-232-93-130(192)170-41-57-226-65-68-228-59-48-184(50-61-229-69-71-231-70-66-225-55-39-168-127(189)32-29-117(153(210)211)177-150(207)102-16-21-109(22-17-102)187(90-108-88-172-149-143(174-108)152(209)179-157(167)178-149)159(215)239-91-101-15-30-122(248-250(220)243-53-10-54-244-250)115(79-101)154(212)242-97-241-137(201)34-33-135(197)198)133(195)95-234-74-76-236-98-249(218,219)99-237-77-75-235-96-134(196)185(49-60-227-67-64-224-56-40-169-128(190)35-45-182-46-37-161(38-47-182,155(213)180-217)253(221,222)112-27-25-111(26-28-112)246-110-23-18-104(162)19-24-110)51-62-230-72-73-233-94-131(193)171-42-58-238-121-31-20-107(175-156(165)166)83-114(121)151(208)173-89-129(191)176-118(84-136(199)200)103-80-105(163)82-106(164)81-103/h5-7,9,11-28,30-31,43,79-83,88,100,117-118,120,124,138,144,202,204,206,216-217H,8,10,29,32-42,44-78,84-87,89-99H2,1-4H3,(H,168,189)(H,169,190)(H,170,192)(H,171,193)(H,173,208)(H,176,191)(H,177,207)(H,180,213)(H,197,198)(H,199,200)(H,210,211)(H,218,219)(H4,165,166,175)(H3,167,172,178,179,209)
• InChIKey: JIUFOHUBGWEDLO-UHFFFAOYSA-N
• XLogP: 8.14
• TPSA: 1127.17 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 66
• Rotatable Bonds: 109
• Heavy Atoms: 253
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3699.99
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	66

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-[[3-(3-carboxypropanoyloxymethoxycarbonyl)-4-[(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]phenyl]methoxycarbonyl]amino]benzoyl]amino]-5-[2-[2-[2-[2-[[2-[2-[[2-[2-[2-[2-[2-[2-[4-carbamimidamido-2-[[2-[[2-carboxy-1-(3,5-dichlorophenyl)ethyl]amino]-2-oxoethyl]carbamoyl]phenoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl-[2-[2-[2-[3-[4-[4-(4-chlorophenoxy)phenyl]sulfonyl-4-(hydroxycarbamoyl)piperidin-1-yl]propanoylamino]ethoxy]ethoxy]ethyl]amino]-2-oxoethoxy]ethoxymethyl-hydroxyphosphoryl]methoxy]ethoxy]acetyl]-[2-[2-[2-[[2-[2-[N-[2-[4-[4-(2,3-dihydropyrrol-1-yl)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethoxy]carbonyl-2-[[3-(dimethylamino)-3-oxopropyl]disulfanyl]anilino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?

The IUPAC name of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-[[3-(3-carboxypropanoyloxymethoxycarbonyl)-4-[(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]phenyl]methoxycarbonyl]amino]benzoyl]amino]-5-[2-[2-[2-[2-[[2-[2-[[2-[2-[2-[2-[2-[2-[4-carbamimidamido-2-[[2-[[2-carboxy-1-(3,5-dichlorophenyl)ethyl]amino]-2-oxoethyl]carbamoyl]phenoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl-[2-[2-[2-[3-[4-[4-(4-chlorophenoxy)phenyl]sulfonyl-4-(hydroxycarbamoyl)piperidin-1-yl]propanoylamino]ethoxy]ethoxy]ethyl]amino]-2-oxoethoxy]ethoxymethyl-hydroxyphosphoryl]methoxy]ethoxy]acetyl]-[2-[2-[2-[[2-[2-[N-[2-[4-[4-(2,3-dihydropyrrol-1-yl)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethoxy]carbonyl-2-[[3-(dimethylamino)-3-oxopropyl]disulfanyl]anilino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid (CID 91130174) is 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-[[3-(3-carboxypropanoyloxymethoxycarbonyl)-4-[(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]phenyl]methoxycarbonyl]amino]benzoyl]amino]-5-[2-[2-[2-[2-[[2-[2-[[2-[2-[2-[2-[2-[2-[4-carbamimidamido-2-[[2-[[2-carboxy-1-(3,5-dichlorophenyl)ethyl]amino]-2-oxoethyl]carbamoyl]phenoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl-[2-[2-[2-[3-[4-[4-(4-chlorophenoxy)phenyl]sulfonyl-4-(hydroxycarbamoyl)piperidin-1-yl]propanoylamino]ethoxy]ethoxy]ethyl]amino]-2-oxoethoxy]ethoxymethyl-hydroxyphosphoryl]methoxy]ethoxy]acetyl]-[2-[2-[2-[[2-[2-[N-[2-[4-[4-(2,3-dihydropyrrol-1-yl)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethoxy]carbonyl-2-[[3-(dimethylamino)-3-oxopropyl]disulfanyl]anilino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid.

What is the SMILES notation for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-[[3-(3-carboxypropanoyloxymethoxycarbonyl)-4-[(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]phenyl]methoxycarbonyl]amino]benzoyl]amino]-5-[2-[2-[2-[2-[[2-[2-[[2-[2-[2-[2-[2-[2-[4-carbamimidamido-2-[[2-[[2-carboxy-1-(3,5-dichlorophenyl)ethyl]amino]-2-oxoethyl]carbamoyl]phenoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl-[2-[2-[2-[3-[4-[4-(4-chlorophenoxy)phenyl]sulfonyl-4-(hydroxycarbamoyl)piperidin-1-yl]propanoylamino]ethoxy]ethoxy]ethyl]amino]-2-oxoethoxy]ethoxymethyl-hydroxyphosphoryl]methoxy]ethoxy]acetyl]-[2-[2-[2-[[2-[2-[N-[2-[4-[4-(2,3-dihydropyrrol-1-yl)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethoxy]carbonyl-2-[[3-(dimethylamino)-3-oxopropyl]disulfanyl]anilino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?

The canonical SMILES for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-[[3-(3-carboxypropanoyloxymethoxycarbonyl)-4-[(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]phenyl]methoxycarbonyl]amino]benzoyl]amino]-5-[2-[2-[2-[2-[[2-[2-[[2-[2-[2-[2-[2-[2-[4-carbamimidamido-2-[[2-[[2-carboxy-1-(3,5-dichlorophenyl)ethyl]amino]-2-oxoethyl]carbamoyl]phenoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl-[2-[2-[2-[3-[4-[4-(4-chlorophenoxy)phenyl]sulfonyl-4-(hydroxycarbamoyl)piperidin-1-yl]propanoylamino]ethoxy]ethoxy]ethyl]amino]-2-oxoethoxy]ethoxymethyl-hydroxyphosphoryl]methoxy]ethoxy]acetyl]-[2-[2-[2-[[2-[2-[N-[2-[4-[4-(2,3-dihydropyrrol-1-yl)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethoxy]carbonyl-2-[[3-(dimethylamino)-3-oxopropyl]disulfanyl]anilino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid is [H]/N=C(\N)Nc1ccc(OCCNC(=O)COCCOCCN(CCOCCOCCNC(=O)CCN2CCC(C(=O)NO)(S(=O)(=O)c3ccc(Oc4ccc(Cl)cc4)cc3)CC2)C(=O)COCCOCP(=O)(O)COCCOCC(=O)N(CCOCCOCCNC(=O)COCCN(C(=O)OCC(=O)C2(O)Cc3c(O)c4c(c(O)c3C(OC3CC(N5C=CCC5)C(O)C(C)O3)C2)C(=O)c2c(OC)cccc2C4=O)c2ccccc2SSCCC(=O)N(C)C)CCOCCOCCOCCNC(=O)CCC(NC(=O)c2ccc(N(Cc3cnc4nc(N)[nH]c(=O)c4n3)C(=O)OCc3ccc(OP4(=O)OCCCO4)c(C(=O)OCOC(=O)CCC(=O)O)c3)cc2)C(=O)O)c(C(=O)NCC(=O)NC(CC(=O)O)c2cc(Cl)cc(Cl)c2)c1.

What is the InChIKey of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-[[3-(3-carboxypropanoyloxymethoxycarbonyl)-4-[(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]phenyl]methoxycarbonyl]amino]benzoyl]amino]-5-[2-[2-[2-[2-[[2-[2-[[2-[2-[2-[2-[2-[2-[4-carbamimidamido-2-[[2-[[2-carboxy-1-(3,5-dichlorophenyl)ethyl]amino]-2-oxoethyl]carbamoyl]phenoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl-[2-[2-[2-[3-[4-[4-(4-chlorophenoxy)phenyl]sulfonyl-4-(hydroxycarbamoyl)piperidin-1-yl]propanoylamino]ethoxy]ethoxy]ethyl]amino]-2-oxoethoxy]ethoxymethyl-hydroxyphosphoryl]methoxy]ethoxy]acetyl]-[2-[2-[2-[[2-[2-[N-[2-[4-[4-(2,3-dihydropyrrol-1-yl)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethoxy]carbonyl-2-[[3-(dimethylamino)-3-oxopropyl]disulfanyl]anilino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?

The InChIKey is JIUFOHUBGWEDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C161H202Cl3N23O61P2S3/c1-100-144(202)120(183-43-7-8-44-183)85-138(245-100)247-124-87-160(216,86-116-140(124)148(206)142-141(146(116)204)145(203)113-11-9-13-123(223-4)139(113)147(142)205)126(188)92-240-158(214)186(119-12-5-6-14-125(119)252-251-78-36-132(194)181(2)3)52-63-232-93-130(192)170-41-57-226-65-68-228-59-48-184(50-61-229-69-71-231-70-66-225-55-39-168-127(189)32-29-117(153(210)211)177-150(207)102-16-21-109(22-17-102)187(90-108-88-172-149-143(174-108)152(209)179-157(167)178-149)159(215)239-91-101-15-30-122(248-250(220)243-53-10-54-244-250)115(79-101)154(212)242-97-241-137(201)34-33-135(197)198)133(195)95-234-74-76-236-98-249(218,219)99-237-77-75-235-96-134(196)185(49-60-227-67-64-224-56-40-169-128(190)35-45-182-46-37-161(38-47-182,155(213)180-217)253(221,222)112-27-25-111(26-28-112)246-110-23-18-104(162)19-24-110)51-62-230-72-73-233-94-131(193)171-42-58-238-121-31-20-107(175-156(165)166)83-114(121)151(208)173-89-129(191)176-118(84-136(199)200)103-80-105(163)82-106(164)81-103/h5-7,9,11-28,30-31,43,79-83,88,100,117-118,120,124,138,144,202,204,206,216-217H,8,10,29,32-42,44-78,84-87,89-99H2,1-4H3,(H,168,189)(H,169,190)(H,170,192)(H,171,193)(H,173,208)(H,176,191)(H,177,207)(H,180,213)(H,197,198)(H,199,200)(H,210,211)(H,218,219)(H4,165,166,175)(H3,167,172,178,179,209).

What are the key properties of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-[[3-(3-carboxypropanoyloxymethoxycarbonyl)-4-[(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]phenyl]methoxycarbonyl]amino]benzoyl]amino]-5-[2-[2-[2-[2-[[2-[2-[[2-[2-[2-[2-[2-[2-[4-carbamimidamido-2-[[2-[[2-carboxy-1-(3,5-dichlorophenyl)ethyl]amino]-2-oxoethyl]carbamoyl]phenoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl-[2-[2-[2-[3-[4-[4-(4-chlorophenoxy)phenyl]sulfonyl-4-(hydroxycarbamoyl)piperidin-1-yl]propanoylamino]ethoxy]ethoxy]ethyl]amino]-2-oxoethoxy]ethoxymethyl-hydroxyphosphoryl]methoxy]ethoxy]acetyl]-[2-[2-[2-[[2-[2-[N-[2-[4-[4-(2,3-dihydropyrrol-1-yl)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethoxy]carbonyl-2-[[3-(dimethylamino)-3-oxopropyl]disulfanyl]anilino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?

2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-[[3-(3-carboxypropanoyloxymethoxycarbonyl)-4-[(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]phenyl]methoxycarbonyl]amino]benzoyl]amino]-5-[2-[2-[2-[2-[[2-[2-[[2-[2-[2-[2-[2-[2-[4-carbamimidamido-2-[[2-[[2-carboxy-1-(3,5-dichlorophenyl)ethyl]amino]-2-oxoethyl]carbamoyl]phenoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl-[2-[2-[2-[3-[4-[4-(4-chlorophenoxy)phenyl]sulfonyl-4-(hydroxycarbamoyl)piperidin-1-yl]propanoylamino]ethoxy]ethoxy]ethyl]amino]-2-oxoethoxy]ethoxymethyl-hydroxyphosphoryl]methoxy]ethoxy]acetyl]-[2-[2-[2-[[2-[2-[N-[2-[4-[4-(2,3-dihydropyrrol-1-yl)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethoxy]carbonyl-2-[[3-(dimethylamino)-3-oxopropyl]disulfanyl]anilino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid has a molecular weight of 3699.99 g/mol, XLogP of 8.14, 109 rotatable bonds, 22 hydrogen bond donors, and 66 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-[[3-(3-carboxypropanoyloxymethoxycarbonyl)-4-[(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]phenyl]methoxycarbonyl]amino]benzoyl]amino]-5-[2-[2-[2-[2-[[2-[2-[[2-[2-[2-[2-[2-[2-[4-carbamimidamido-2-[[2-[[2-carboxy-1-(3,5-dichlorophenyl)ethyl]amino]-2-oxoethyl]carbamoyl]phenoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl-[2-[2-[2-[3-[4-[4-(4-chlorophenoxy)phenyl]sulfonyl-4-(hydroxycarbamoyl)piperidin-1-yl]propanoylamino]ethoxy]ethoxy]ethyl]amino]-2-oxoethoxy]ethoxymethyl-hydroxyphosphoryl]methoxy]ethoxy]acetyl]-[2-[2-[2-[[2-[2-[N-[2-[4-[4-(2,3-dihydropyrrol-1-yl)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethoxy]carbonyl-2-[[3-(dimethylamino)-3-oxopropyl]disulfanyl]anilino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid is sourced from PubChem (CID 91130174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).