[4-[[7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-oxoheptyl]disulfanyl]phenyl]methyl (4S,6S,7R,8S)-11-amino-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-5-carboxylate

C44H47N11O10S2 — CID 159066661

IUPAC[4-[[7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-oxoheptyl]disulfanyl]phenyl]methyl (4S,6S,7R,8S)-11-amino-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-5-carboxylate
SMILESCO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@H]1[C@@H]2N1C(=O)OCc1ccc(SSCCCC(=O)CCCNC(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)cc1
InChIInChI=1S/C44H47N11O10S2/c1-22-32(45)36(58)31-29(21-64-42(47)61)44(63-2)37-30(19-54(44)34(31)35(22)57)55(37)43(62)65-20-23-7-13-28(14-8-23)67-66-16-4-6-27(56)5-3-15-48-39(59)24-9-11-25(12-10-24)49-17-26-18-50-38-33(51-26)40(60)53-41(46)52-38/h7-14,18,29-30,37,49H,3-6,15-17,19-21,45H2,1-2H3,(H2,47,61)(H,48,59)(H3,46,50,52,53,60)/t29-,30+,37+,44-,55?/m1/s1
InChIKeyAJRZAVLZDSHSHY-VJWCWXOZSA-N
MW954.06 g/mol
LogP2.92
Rot. Bonds19

About [4-[[7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-oxoheptyl]disulfanyl]phenyl]methyl (4S,6S,7R,8S)-11-amino-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-5-carboxylate

[4-[[7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-oxoheptyl]disulfanyl]phenyl]methyl (4S,6S,7R,8S)-11-amino-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-5-carboxylate (PubChem CID 159066661) has the molecular formula C44H47N11O10S2 and a molecular weight of 954.06 g/mol. Its IUPAC name is [4-[[7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-oxoheptyl]disulfanyl]phenyl]methyl (4S,6S,7R,8S)-11-amino-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-5-carboxylate.

Molecular Properties

Compound Name[4-[[7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-oxoheptyl]disulfanyl]phenyl]methyl (4S,6S,7R,8S)-11-amino-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-5-carboxylate
PubChem CID159066661
Molecular FormulaC44H47N11O10S2
Molecular Weight954.06 g/mol
Exact Mass953.29
IUPAC Name[4-[[7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-oxoheptyl]disulfanyl]phenyl]methyl (4S,6S,7R,8S)-11-amino-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-5-carboxylate
SMILESCO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@H]1[C@@H]2N1C(=O)OCc1ccc(SSCCCC(=O)CCCNC(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)cc1
InChIInChI=1S/C44H47N11O10S2/c1-22-32(45)36(58)31-29(21-64-42(47)61)44(63-2)37-30(19-54(44)34(31)35(22)57)55(37)43(62)65-20-23-7-13-28(14-8-23)67-66-16-4-6-27(56)5-3-15-48-39(59)24-9-11-25(12-10-24)49-17-26-18-50-38-33(51-26)40(60)53-41(46)52-38/h7-14,18,29-30,37,49H,3-6,15-17,19-21,45H2,1-2H3,(H2,47,61)(H,48,59)(H3,46,50,52,53,60)/t29-,30+,37+,44-,55?/m1/s1
InChIKeyAJRZAVLZDSHSHY-VJWCWXOZSA-N
XLogP2.92
TPSA310.01 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds19
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500954.06
LogP ≤ 52.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [4-[[7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-oxoheptyl]disulfanyl]phenyl]methyl (4S,6S,7R,8S)-11-amino-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-5-carboxylate with MolForge

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Related Compounds

2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(1R)-2-[[4-[[(4S,6S,7R,8S)-8-(carbamoyloxymethyl)-7,11-dimethoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-5-carbonyl]oxymethyl]phenyl]disulfanyl]-1-carboxyethyl]amino]-5-oxopentanoic acid
CID 136507392
(2S)-5-[[2-[[4-[[(4S,6S,7R,8S)-11-amino-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-5-carbonyl]oxymethyl]phenyl]disulfanyl]-1-carboxyethyl]amino]-2-[[4-[(7-amino-5-oxo-6H-pyrido[3,4-b]pyrazin-3-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid
CID 135189011
4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-(4-oxohexyl)benzamide
CID 136598064
(2R)-5-[[(2R)-3-[[(2R)-1-[[(1S)-2-[2-[[(8S,8aR)-8-(carbamoyloxymethyl)-8a-methoxy-5-methyl-4,7-dioxo-2,8-dihydro-1H-[1,3]diazeto[1,2-a]indol-6-yl]amino]ethyldisulfanyl]-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-amino-3-oxopropyl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid
CID 137046674
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[2-[4-[3-[2-[[(4S,6S,7R,8S)-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]tridec-1(9)-en-11-ylidene]amino]ethyldisulfanyl]propanoylhydrazinylidene]pentanoylamino]-1-carboxyethyl]amino]-5-oxopentanoic acid
CID 137117542
bis(2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[3-[2-(2-benzamidoethoxy)ethoxy]propanoylamino]-5-oxooctanoic acid);ethane
CID 158660100
4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[4-(1-sulfanylpropan-2-ylamino)pent-4-enyl]benzamide
CID 143669581
N-[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-4-oxobutyl]-4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzamide
CID 144728169
[(4S,6R,7R,8S)-11-amino-7-methoxy-12-methyl-5-(methylcarbamoyl)-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate
CID 73356387
N-(2-aminoethyl)-4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzamide
CID 166074874
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[2-(6-benzamido-3-oxohexoxy)ethoxy]-5-oxooctanoic acid;ethane
CID 158403947
(2R,5S)-5-[[(2R,5S)-5-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-2-(3-carbamimidamidopropyl)-6-carboxy-4-oxohexanoyl]amino]-2-[[1-[3-[(2E)-2-[5-[2-[3-[(4S,6S,7R,8S)-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-11-yl]propyldisulfanyl]ethylamino]-5-oxopentan-2-ylidene]hydrazinyl]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxoheptanedioic acid
CID 172930555

Frequently Asked Questions

What is the IUPAC name of [4-[[7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-oxoheptyl]disulfanyl]phenyl]methyl (4S,6S,7R,8S)-11-amino-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-5-carboxylate?
The IUPAC name of [4-[[7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-oxoheptyl]disulfanyl]phenyl]methyl (4S,6S,7R,8S)-11-amino-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-5-carboxylate (CID 159066661) is [4-[[7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-oxoheptyl]disulfanyl]phenyl]methyl (4S,6S,7R,8S)-11-amino-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-5-carboxylate.
What is the SMILES notation for [4-[[7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-oxoheptyl]disulfanyl]phenyl]methyl (4S,6S,7R,8S)-11-amino-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-5-carboxylate?
The canonical SMILES for [4-[[7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-oxoheptyl]disulfanyl]phenyl]methyl (4S,6S,7R,8S)-11-amino-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-5-carboxylate is CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@H]1[C@@H]2N1C(=O)OCc1ccc(SSCCCC(=O)CCCNC(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)cc1.
What is the InChIKey of [4-[[7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-oxoheptyl]disulfanyl]phenyl]methyl (4S,6S,7R,8S)-11-amino-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-5-carboxylate?
The InChIKey is AJRZAVLZDSHSHY-VJWCWXOZSA-N. The full InChI is InChI=1S/C44H47N11O10S2/c1-22-32(45)36(58)31-29(21-64-42(47)61)44(63-2)37-30(19-54(44)34(31)35(22)57)55(37)43(62)65-20-23-7-13-28(14-8-23)67-66-16-4-6-27(56)5-3-15-48-39(59)24-9-11-25(12-10-24)49-17-26-18-50-38-33(51-26)40(60)53-41(46)52-38/h7-14,18,29-30,37,49H,3-6,15-17,19-21,45H2,1-2H3,(H2,47,61)(H,48,59)(H3,46,50,52,53,60)/t29-,30+,37+,44-,55?/m1/s1.
What are the key properties of [4-[[7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-oxoheptyl]disulfanyl]phenyl]methyl (4S,6S,7R,8S)-11-amino-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-5-carboxylate?
[4-[[7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-oxoheptyl]disulfanyl]phenyl]methyl (4S,6S,7R,8S)-11-amino-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-5-carboxylate has a molecular weight of 954.06 g/mol, XLogP of 2.92, 19 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-oxoheptyl]disulfanyl]phenyl]methyl (4S,6S,7R,8S)-11-amino-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-5-carboxylate is sourced from PubChem (CID 159066661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).