5-[[6-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-16-(2-carboxyethyl)-25-(1H-imidazol-4-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-[[4-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate

C134H174N30O35S2 — CID 162672556

About 5-[[6-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-16-(2-carboxyethyl)-25-(1H-imidazol-4-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-[[4-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate

5-[[6-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-16-(2-carboxyethyl)-25-(1H-imidazol-4-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-[[4-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate (PubChem CID 162672556) has the molecular formula C134H174N30O35S2 and a molecular weight of 2829.17 g/mol. Its IUPAC name is 5-[[6-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-16-(2-carboxyethyl)-25-(1H-imidazol-4-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-[[4-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate.

Molecular Properties

• Compound Name: 5-[[6-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-16-(2-carboxyethyl)-25-(1H-imidazol-4-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-[[4-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
• PubChem CID: 162672556
• Molecular Formula: C134H174N30O35S2
• Molecular Weight: 2829.17 g/mol
• Exact Mass: 2827.22
• IUPAC Name: 5-[[6-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-16-(2-carboxyethyl)-25-(1H-imidazol-4-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-[[4-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
• SMILES: CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)C(CCCCNC(=O)c2ccc(-c3c4ccc(=[N+](C)C)cc-4oc4cc(N(C)C)ccc34)c(C(=O)[O-])c2)NC(=O)CCC(NC(=O)c2ccc(NCc3cnc4[nH]c(N)nc(=O)c4n3)cc2)C(=O)O)CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC1=O
• InChI: InChI=1S/C134H174N30O35S2/c1-71(2)53-96-121(178)144-67-108(168)149-94(35-37-109(169)170)122(179)154-97(54-72(3)4)127(184)159-112(73(5)6)130(187)156-99(57-79-63-142-92-22-16-14-20-86(79)92)124(181)158-103(129(186)160-113(75(8)165)115(135)173)69-201-200-68-102(128(185)146-74(7)117(174)152-98(56-78-62-141-91-21-15-13-19-85(78)91)123(180)155-100(125(182)153-96)58-81-64-137-70-145-81)157-126(183)101(61-110(171)172)150-107(167)38-41-193-43-45-195-47-49-197-51-52-198-50-48-196-46-44-194-42-40-139-120(177)93(148-106(166)36-34-95(133(191)192)151-119(176)76-24-27-80(28-25-76)140-65-82-66-143-116-114(147-82)131(188)162-134(136)161-116)23-17-18-39-138-118(175)77-26-31-87(90(55-77)132(189)190)111-88-32-29-83(163(9)10)59-104(88)199-105-60-84(164(11)12)30-33-89(105)111/h13-16,19-22,24-33,55,59-60,62-64,66,70-75,93-103,112-113,141-142,165H,17-18,23,34-54,56-58,61,65,67-69H2,1-12H3,(H27-,135,136,137,138,139,140,143,144,145,146,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,166,167,168,169,170,171,172,173,174,175,176,177,178,179,180,181,182,183,184,185,186,187,188,189,190,191,192)/t74-,75+,93?,94-,95?,96-,97-,98-,99-,100-,101-,102-,103-,112-,113-/m0/s1
• InChIKey: DOJRZHCMLFQAKF-HZJGGRHASA-N
• XLogP: -0.74
• TPSA: 954.66 Ų
• H-Bond Donors: 28
• H-Bond Acceptors: 41
• Rotatable Bonds: 64
• Heavy Atoms: 201
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2829.17
LogP ≤ 5	-0.74
H-Bond Donors ≤ 5	28
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[6-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-16-(2-carboxyethyl)-25-(1H-imidazol-4-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-[[4-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?

The IUPAC name of 5-[[6-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-16-(2-carboxyethyl)-25-(1H-imidazol-4-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-[[4-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate (CID 162672556) is 5-[[6-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-16-(2-carboxyethyl)-25-(1H-imidazol-4-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-[[4-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate.

What is the SMILES notation for 5-[[6-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-16-(2-carboxyethyl)-25-(1H-imidazol-4-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-[[4-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?

The canonical SMILES for 5-[[6-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-16-(2-carboxyethyl)-25-(1H-imidazol-4-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-[[4-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate is CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)C(CCCCNC(=O)c2ccc(-c3c4ccc(=[N+](C)C)cc-4oc4cc(N(C)C)ccc34)c(C(=O)[O-])c2)NC(=O)CCC(NC(=O)c2ccc(NCc3cnc4[nH]c(N)nc(=O)c4n3)cc2)C(=O)O)CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC1=O.

What is the InChIKey of 5-[[6-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-16-(2-carboxyethyl)-25-(1H-imidazol-4-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-[[4-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?

The InChIKey is DOJRZHCMLFQAKF-HZJGGRHASA-N. The full InChI is InChI=1S/C134H174N30O35S2/c1-71(2)53-96-121(178)144-67-108(168)149-94(35-37-109(169)170)122(179)154-97(54-72(3)4)127(184)159-112(73(5)6)130(187)156-99(57-79-63-142-92-22-16-14-20-86(79)92)124(181)158-103(129(186)160-113(75(8)165)115(135)173)69-201-200-68-102(128(185)146-74(7)117(174)152-98(56-78-62-141-91-21-15-13-19-85(78)91)123(180)155-100(125(182)153-96)58-81-64-137-70-145-81)157-126(183)101(61-110(171)172)150-107(167)38-41-193-43-45-195-47-49-197-51-52-198-50-48-196-46-44-194-42-40-139-120(177)93(148-106(166)36-34-95(133(191)192)151-119(176)76-24-27-80(28-25-76)140-65-82-66-143-116-114(147-82)131(188)162-134(136)161-116)23-17-18-39-138-118(175)77-26-31-87(90(55-77)132(189)190)111-88-32-29-83(163(9)10)59-104(88)199-105-60-84(164(11)12)30-33-89(105)111/h13-16,19-22,24-33,55,59-60,62-64,66,70-75,93-103,112-113,141-142,165H,17-18,23,34-54,56-58,61,65,67-69H2,1-12H3,(H27-,135,136,137,138,139,140,143,144,145,146,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,166,167,168,169,170,171,172,173,174,175,176,177,178,179,180,181,182,183,184,185,186,187,188,189,190,191,192)/t74-,75+,93?,94-,95?,96-,97-,98-,99-,100-,101-,102-,103-,112-,113-/m0/s1.

What are the key properties of 5-[[6-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-16-(2-carboxyethyl)-25-(1H-imidazol-4-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-[[4-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?

5-[[6-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-16-(2-carboxyethyl)-25-(1H-imidazol-4-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-[[4-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate has a molecular weight of 2829.17 g/mol, XLogP of -0.74, 64 rotatable bonds, 28 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-16-(2-carboxyethyl)-25-(1H-imidazol-4-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-[[4-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate is sourced from PubChem (CID 162672556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).