(2S,4S)-2-[4-[4-[[4-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(4R)-4-[[5-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methylamino]-5-oxopentanoyl]amino]-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[4-[[4-[[(5S,7S)-5,7-dicarboxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]phenyl]diazenyl]anilino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]phenyl]diazenyl]anilino]-4-oxobutyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid

C133H205N21O45 — CID 175877470

IUPAC(2S,4S)-2-[4-[4-[[4-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(4R)-4-[[5-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methylamino]-5-oxopentanoyl]amino]-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[4-[[4-[[(5S,7S)-5,7-dicarboxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]phenyl]diazenyl]anilino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]phenyl]diazenyl]anilino]-4-oxobutyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid
SMILESCC(C)(C)OC(=O)N[C@@H](C[C@H](CCCC(=O)Nc1ccc(/N=N/c2ccc(NCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CC[C@@H](NC(=O)CCCC(=O)NCc3ccc(COc4nc(N)nc5[nH]cnc45)cc3)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCNc3ccc(/N=N/c4ccc(NC(=O)CCC[C@@H](C[C@H](NC(=O)OC(C)(C)C)C(=O)O)C(=O)O)cc4)cc3)cc2)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C133H205N21O45/c1-132(2,3)198-130(171)147-112(127(167)168)94-101(125(163)164)10-7-13-118(159)144-105-24-32-109(33-25-105)153-151-107-28-20-103(21-29-107)135-40-42-137-116(157)38-46-173-50-54-177-58-62-181-66-70-185-74-78-189-82-86-193-90-92-195-88-84-191-80-76-187-72-68-183-64-60-179-56-52-175-48-44-139-115(156)37-36-111(146-120(161)15-9-12-114(155)141-96-99-16-18-100(19-17-99)97-197-124-121-122(143-98-142-121)149-129(134)150-124)123(162)140-45-49-176-53-57-180-61-65-184-69-73-188-77-81-192-85-89-196-93-91-194-87-83-190-79-75-186-71-67-182-63-59-178-55-51-174-47-39-117(158)138-43-41-136-104-22-30-108(31-23-104)152-154-110-34-26-106(27-35-110)145-119(160)14-8-11-102(126(165)166)95-113(128(169)170)148-131(172)199-133(4,5)6/h16-35,98,101-102,111-113,135-136H,7-15,36-97H2,1-6H3,(H,137,157)(H,138,158)(H,139,156)(H,140,162)(H,141,155)(H,144,159)(H,145,160)(H,146,161)(H,147,171)(H,148,172)(H,163,164)(H,165,166)(H,167,168)(H,169,170)(H3,134,142,143,149,150)/b153-151+,154-152+/t101-,102-,111+,112-,113-/m0/s1
InChIKeyPAESXSMWGXUMDG-JFDVQUHNSA-N
MW2818.21 g/mol
LogP9.62
Rot. Bonds124

About (2S,4S)-2-[4-[4-[[4-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(4R)-4-[[5-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methylamino]-5-oxopentanoyl]amino]-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[4-[[4-[[(5S,7S)-5,7-dicarboxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]phenyl]diazenyl]anilino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]phenyl]diazenyl]anilino]-4-oxobutyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid

(2S,4S)-2-[4-[4-[[4-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(4R)-4-[[5-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methylamino]-5-oxopentanoyl]amino]-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[4-[[4-[[(5S,7S)-5,7-dicarboxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]phenyl]diazenyl]anilino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]phenyl]diazenyl]anilino]-4-oxobutyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid (PubChem CID 175877470) has the molecular formula C133H205N21O45 and a molecular weight of 2818.21 g/mol. Its IUPAC name is (2S,4S)-2-[4-[4-[[4-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(4R)-4-[[5-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methylamino]-5-oxopentanoyl]amino]-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[4-[[4-[[(5S,7S)-5,7-dicarboxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]phenyl]diazenyl]anilino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]phenyl]diazenyl]anilino]-4-oxobutyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S,4S)-2-[4-[4-[[4-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(4R)-4-[[5-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methylamino]-5-oxopentanoyl]amino]-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[4-[[4-[[(5S,7S)-5,7-dicarboxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]phenyl]diazenyl]anilino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]phenyl]diazenyl]anilino]-4-oxobutyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid
PubChem CID175877470
Molecular FormulaC133H205N21O45
Molecular Weight2818.21 g/mol
Exact Mass2816.44
IUPAC Name(2S,4S)-2-[4-[4-[[4-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(4R)-4-[[5-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methylamino]-5-oxopentanoyl]amino]-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[4-[[4-[[(5S,7S)-5,7-dicarboxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]phenyl]diazenyl]anilino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]phenyl]diazenyl]anilino]-4-oxobutyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid
SMILESCC(C)(C)OC(=O)N[C@@H](C[C@H](CCCC(=O)Nc1ccc(/N=N/c2ccc(NCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CC[C@@H](NC(=O)CCCC(=O)NCc3ccc(COc4nc(N)nc5[nH]cnc45)cc3)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCNc3ccc(/N=N/c4ccc(NC(=O)CCC[C@@H](C[C@H](NC(=O)OC(C)(C)C)C(=O)O)C(=O)O)cc4)cc3)cc2)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C133H205N21O45/c1-132(2,3)198-130(171)147-112(127(167)168)94-101(125(163)164)10-7-13-118(159)144-105-24-32-109(33-25-105)153-151-107-28-20-103(21-29-107)135-40-42-137-116(157)38-46-173-50-54-177-58-62-181-66-70-185-74-78-189-82-86-193-90-92-195-88-84-191-80-76-187-72-68-183-64-60-179-56-52-175-48-44-139-115(156)37-36-111(146-120(161)15-9-12-114(155)141-96-99-16-18-100(19-17-99)97-197-124-121-122(143-98-142-121)149-129(134)150-124)123(162)140-45-49-176-53-57-180-61-65-184-69-73-188-77-81-192-85-89-196-93-91-194-87-83-190-79-75-186-71-67-182-63-59-178-55-51-174-47-39-117(158)138-43-41-136-104-22-30-108(31-23-104)152-154-110-34-26-106(27-35-110)145-119(160)14-8-11-102(126(165)166)95-113(128(169)170)148-131(172)199-133(4,5)6/h16-35,98,101-102,111-113,135-136H,7-15,36-97H2,1-6H3,(H,137,157)(H,138,158)(H,139,156)(H,140,162)(H,141,155)(H,144,159)(H,145,160)(H,146,161)(H,147,171)(H,148,172)(H,163,164)(H,165,166)(H,167,168)(H,169,170)(H3,134,142,143,149,150)/b153-151+,154-152+/t101-,102-,111+,112-,113-/m0/s1
InChIKeyPAESXSMWGXUMDG-JFDVQUHNSA-N
XLogP9.62
TPSA843.39 Ų
H-Bond Donors18
H-Bond Acceptors51
Rotatable Bonds124
Heavy Atoms199
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002818.21
LogP ≤ 59.62
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1051

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze (2S,4S)-2-[4-[4-[[4-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(4R)-4-[[5-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methylamino]-5-oxopentanoyl]amino]-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[4-[[4-[[(5S,7S)-5,7-dicarboxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]phenyl]diazenyl]anilino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]phenyl]diazenyl]anilino]-4-oxobutyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-[4-[4-[[4-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(4R)-4-[[5-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methylamino]-5-oxopentanoyl]amino]-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[4-[[4-[[(5S,7S)-5,7-dicarboxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]phenyl]diazenyl]anilino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]phenyl]diazenyl]anilino]-4-oxobutyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid?
The IUPAC name of (2S,4S)-2-[4-[4-[[4-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(4R)-4-[[5-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methylamino]-5-oxopentanoyl]amino]-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[4-[[4-[[(5S,7S)-5,7-dicarboxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]phenyl]diazenyl]anilino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]phenyl]diazenyl]anilino]-4-oxobutyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid (CID 175877470) is (2S,4S)-2-[4-[4-[[4-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(4R)-4-[[5-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methylamino]-5-oxopentanoyl]amino]-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[4-[[4-[[(5S,7S)-5,7-dicarboxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]phenyl]diazenyl]anilino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]phenyl]diazenyl]anilino]-4-oxobutyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid.
What is the SMILES notation for (2S,4S)-2-[4-[4-[[4-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(4R)-4-[[5-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methylamino]-5-oxopentanoyl]amino]-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[4-[[4-[[(5S,7S)-5,7-dicarboxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]phenyl]diazenyl]anilino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]phenyl]diazenyl]anilino]-4-oxobutyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid?
The canonical SMILES for (2S,4S)-2-[4-[4-[[4-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(4R)-4-[[5-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methylamino]-5-oxopentanoyl]amino]-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[4-[[4-[[(5S,7S)-5,7-dicarboxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]phenyl]diazenyl]anilino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]phenyl]diazenyl]anilino]-4-oxobutyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid is CC(C)(C)OC(=O)N[C@@H](C[C@H](CCCC(=O)Nc1ccc(/N=N/c2ccc(NCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CC[C@@H](NC(=O)CCCC(=O)NCc3ccc(COc4nc(N)nc5[nH]cnc45)cc3)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCNc3ccc(/N=N/c4ccc(NC(=O)CCC[C@@H](C[C@H](NC(=O)OC(C)(C)C)C(=O)O)C(=O)O)cc4)cc3)cc2)cc1)C(=O)O)C(=O)O.
What is the InChIKey of (2S,4S)-2-[4-[4-[[4-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(4R)-4-[[5-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methylamino]-5-oxopentanoyl]amino]-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[4-[[4-[[(5S,7S)-5,7-dicarboxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]phenyl]diazenyl]anilino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]phenyl]diazenyl]anilino]-4-oxobutyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid?
The InChIKey is PAESXSMWGXUMDG-JFDVQUHNSA-N. The full InChI is InChI=1S/C133H205N21O45/c1-132(2,3)198-130(171)147-112(127(167)168)94-101(125(163)164)10-7-13-118(159)144-105-24-32-109(33-25-105)153-151-107-28-20-103(21-29-107)135-40-42-137-116(157)38-46-173-50-54-177-58-62-181-66-70-185-74-78-189-82-86-193-90-92-195-88-84-191-80-76-187-72-68-183-64-60-179-56-52-175-48-44-139-115(156)37-36-111(146-120(161)15-9-12-114(155)141-96-99-16-18-100(19-17-99)97-197-124-121-122(143-98-142-121)149-129(134)150-124)123(162)140-45-49-176-53-57-180-61-65-184-69-73-188-77-81-192-85-89-196-93-91-194-87-83-190-79-75-186-71-67-182-63-59-178-55-51-174-47-39-117(158)138-43-41-136-104-22-30-108(31-23-104)152-154-110-34-26-106(27-35-110)145-119(160)14-8-11-102(126(165)166)95-113(128(169)170)148-131(172)199-133(4,5)6/h16-35,98,101-102,111-113,135-136H,7-15,36-97H2,1-6H3,(H,137,157)(H,138,158)(H,139,156)(H,140,162)(H,141,155)(H,144,159)(H,145,160)(H,146,161)(H,147,171)(H,148,172)(H,163,164)(H,165,166)(H,167,168)(H,169,170)(H3,134,142,143,149,150)/b153-151+,154-152+/t101-,102-,111+,112-,113-/m0/s1.
What are the key properties of (2S,4S)-2-[4-[4-[[4-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(4R)-4-[[5-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methylamino]-5-oxopentanoyl]amino]-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[4-[[4-[[(5S,7S)-5,7-dicarboxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]phenyl]diazenyl]anilino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]phenyl]diazenyl]anilino]-4-oxobutyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid?
(2S,4S)-2-[4-[4-[[4-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(4R)-4-[[5-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methylamino]-5-oxopentanoyl]amino]-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[4-[[4-[[(5S,7S)-5,7-dicarboxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]phenyl]diazenyl]anilino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]phenyl]diazenyl]anilino]-4-oxobutyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid has a molecular weight of 2818.21 g/mol, XLogP of 9.62, 124 rotatable bonds, 18 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-[4-[4-[[4-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(4R)-4-[[5-[[4-[(2-amino-9H-purin-6-yl)oxymethyl]phenyl]methylamino]-5-oxopentanoyl]amino]-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[4-[[4-[[(5S,7S)-5,7-dicarboxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]phenyl]diazenyl]anilino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]phenyl]diazenyl]anilino]-4-oxobutyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid is sourced from PubChem (CID 175877470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).