(3S)-3-[3-[2-[2-[2-[2-[2-[2-[[(2R)-2-(3-azidopropanoylamino)-5-carbamimidamidopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-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]-4-oxobutanoic acid

C93H139N25O28S2 — CID 155459935

About (3S)-3-[3-[2-[2-[2-[2-[2-[2-[[(2R)-2-(3-azidopropanoylamino)-5-carbamimidamidopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-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]-4-oxobutanoic acid

(3S)-3-[3-[2-[2-[2-[2-[2-[2-[[(2R)-2-(3-azidopropanoylamino)-5-carbamimidamidopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-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]-4-oxobutanoic acid (PubChem CID 155459935) has the molecular formula C93H139N25O28S2 and a molecular weight of 2119.42 g/mol. Its IUPAC name is (3S)-3-[3-[2-[2-[2-[2-[2-[2-[[(2R)-2-(3-azidopropanoylamino)-5-carbamimidamidopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-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]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[3-[2-[2-[2-[2-[2-[2-[[(2R)-2-(3-azidopropanoylamino)-5-carbamimidamidopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-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]-4-oxobutanoic acid
• PubChem CID: 155459935
• Molecular Formula: C93H139N25O28S2
• Molecular Weight: 2119.42 g/mol
• Exact Mass: 2117.97
• IUPAC Name: (3S)-3-[3-[2-[2-[2-[2-[2-[2-[[(2R)-2-(3-azidopropanoylamino)-5-carbamimidamidopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-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]-4-oxobutanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@@H](NC(=O)CCN=[N+]=[N-])C(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](C(=O)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)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O
• InChI: InChI=1S/C93H139N25O28S2/c1-51(2)38-65-82(129)102-47-75(122)107-64(19-20-76(123)124)83(130)111-66(39-52(3)4)88(135)116-78(53(5)6)91(138)113-68(41-57-45-101-62-17-12-10-15-60(57)62)85(132)115-72(90(137)117-79(55(8)119)92(139)140)49-148-147-48-71(89(136)105-54(7)80(127)109-67(40-56-44-100-61-16-11-9-14-59(56)61)84(131)112-69(86(133)110-65)42-58-46-97-50-103-58)114-87(134)70(43-77(125)126)108-74(121)22-26-141-28-30-143-32-34-145-36-37-146-35-33-144-31-29-142-27-25-98-81(128)63(18-13-23-99-93(94)95)106-73(120)21-24-104-118-96/h9-12,14-17,44-46,50-55,63-72,78-79,100-101,119H,13,18-43,47-49H2,1-8H3,(H,97,103)(H,98,128)(H,102,129)(H,105,136)(H,106,120)(H,107,122)(H,108,121)(H,109,127)(H,110,133)(H,111,130)(H,112,131)(H,113,138)(H,114,134)(H,115,132)(H,116,135)(H,117,137)(H,123,124)(H,125,126)(H,139,140)(H4,94,95,99)/t54-,55+,63+,64-,65-,66-,67-,68-,69-,70-,71-,72-,78-,79-/m0/s1
• InChIKey: AEAGNMFHCCLRHQ-QCBJTBRJSA-N
• XLogP: -2.64
• TPSA: 794.93 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 30
• Rotatable Bonds: 53
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2119.42
LogP ≤ 5	-2.64
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[2-[2-[2-[2-[2-[2-[[(2R)-2-(3-azidopropanoylamino)-5-carbamimidamidopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-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]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[3-[2-[2-[2-[2-[2-[2-[[(2R)-2-(3-azidopropanoylamino)-5-carbamimidamidopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-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]-4-oxobutanoic acid (CID 155459935) is (3S)-3-[3-[2-[2-[2-[2-[2-[2-[[(2R)-2-(3-azidopropanoylamino)-5-carbamimidamidopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-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]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[3-[2-[2-[2-[2-[2-[2-[[(2R)-2-(3-azidopropanoylamino)-5-carbamimidamidopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-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]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[3-[2-[2-[2-[2-[2-[2-[[(2R)-2-(3-azidopropanoylamino)-5-carbamimidamidopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-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]-4-oxobutanoic acid is [H]/N=C(\N)NCCC[C@@H](NC(=O)CCN=[N+]=[N-])C(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](C(=O)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)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O.

What is the InChIKey of (3S)-3-[3-[2-[2-[2-[2-[2-[2-[[(2R)-2-(3-azidopropanoylamino)-5-carbamimidamidopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-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]-4-oxobutanoic acid?

The InChIKey is AEAGNMFHCCLRHQ-QCBJTBRJSA-N. The full InChI is InChI=1S/C93H139N25O28S2/c1-51(2)38-65-82(129)102-47-75(122)107-64(19-20-76(123)124)83(130)111-66(39-52(3)4)88(135)116-78(53(5)6)91(138)113-68(41-57-45-101-62-17-12-10-15-60(57)62)85(132)115-72(90(137)117-79(55(8)119)92(139)140)49-148-147-48-71(89(136)105-54(7)80(127)109-67(40-56-44-100-61-16-11-9-14-59(56)61)84(131)112-69(86(133)110-65)42-58-46-97-50-103-58)114-87(134)70(43-77(125)126)108-74(121)22-26-141-28-30-143-32-34-145-36-37-146-35-33-144-31-29-142-27-25-98-81(128)63(18-13-23-99-93(94)95)106-73(120)21-24-104-118-96/h9-12,14-17,44-46,50-55,63-72,78-79,100-101,119H,13,18-43,47-49H2,1-8H3,(H,97,103)(H,98,128)(H,102,129)(H,105,136)(H,106,120)(H,107,122)(H,108,121)(H,109,127)(H,110,133)(H,111,130)(H,112,131)(H,113,138)(H,114,134)(H,115,132)(H,116,135)(H,117,137)(H,123,124)(H,125,126)(H,139,140)(H4,94,95,99)/t54-,55+,63+,64-,65-,66-,67-,68-,69-,70-,71-,72-,78-,79-/m0/s1.

What are the key properties of (3S)-3-[3-[2-[2-[2-[2-[2-[2-[[(2R)-2-(3-azidopropanoylamino)-5-carbamimidamidopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-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]-4-oxobutanoic acid?

(3S)-3-[3-[2-[2-[2-[2-[2-[2-[[(2R)-2-(3-azidopropanoylamino)-5-carbamimidamidopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-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]-4-oxobutanoic acid has a molecular weight of 2119.42 g/mol, XLogP of -2.64, 53 rotatable bonds, 25 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-[2-[2-[2-[2-[2-[2-[[(2R)-2-(3-azidopropanoylamino)-5-carbamimidamidopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-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]-4-oxobutanoic acid is sourced from PubChem (CID 155459935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).