(4S)-4-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S,5R,8S,11S,14S,23S)-23-acetamido-5-benzyl-8-(3-carbamimidamidopropyl)-11-(4,5-dihydro-1H-indol-3-ylmethyl)-2-(1H-imidazol-5-ylmethyl)-3,6,9,12,20,24-hexaoxo-1,4,7,10,13,18-hexazacyclotetracosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid

C81H115N23O20 — CID 88901042

About (4S)-4-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S,5R,8S,11S,14S,23S)-23-acetamido-5-benzyl-8-(3-carbamimidamidopropyl)-11-(4,5-dihydro-1H-indol-3-ylmethyl)-2-(1H-imidazol-5-ylmethyl)-3,6,9,12,20,24-hexaoxo-1,4,7,10,13,18-hexazacyclotetracosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S,5R,8S,11S,14S,23S)-23-acetamido-5-benzyl-8-(3-carbamimidamidopropyl)-11-(4,5-dihydro-1H-indol-3-ylmethyl)-2-(1H-imidazol-5-ylmethyl)-3,6,9,12,20,24-hexaoxo-1,4,7,10,13,18-hexazacyclotetracosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 88901042) has the molecular formula C81H115N23O20 and a molecular weight of 1730.95 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S,5R,8S,11S,14S,23S)-23-acetamido-5-benzyl-8-(3-carbamimidamidopropyl)-11-(4,5-dihydro-1H-indol-3-ylmethyl)-2-(1H-imidazol-5-ylmethyl)-3,6,9,12,20,24-hexaoxo-1,4,7,10,13,18-hexazacyclotetracosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S,5R,8S,11S,14S,23S)-23-acetamido-5-benzyl-8-(3-carbamimidamidopropyl)-11-(4,5-dihydro-1H-indol-3-ylmethyl)-2-(1H-imidazol-5-ylmethyl)-3,6,9,12,20,24-hexaoxo-1,4,7,10,13,18-hexazacyclotetracosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 88901042
• Molecular Formula: C81H115N23O20
• Molecular Weight: 1730.95 g/mol
• Exact Mass: 1729.87
• IUPAC Name: (4S)-4-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S,5R,8S,11S,14S,23S)-23-acetamido-5-benzyl-8-(3-carbamimidamidopropyl)-11-(4,5-dihydro-1H-indol-3-ylmethyl)-2-(1H-imidazol-5-ylmethyl)-3,6,9,12,20,24-hexaoxo-1,4,7,10,13,18-hexazacyclotetracosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(C)=O)CCC(=O)CNCCC[C@@H](C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN(CC(=O)O)CC(=O)O)C(=O)N[C@H](C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c3c2CCC=C3)NC1=O
• InChI: InChI=1S/C81H115N23O20/c1-45(2)68(69(82)113)101-73(117)54(19-9-10-30-102(41-66(109)110)42-67(111)112)93-72(116)57(26-27-65(107)108)95-76(120)62(36-50-39-87-44-91-50)100-78(122)63-22-13-31-103(63)80(124)64-23-14-32-104(64)79(123)58-21-11-28-85-40-51(106)24-25-56(92-46(3)105)71(115)99-61(35-49-38-86-43-90-49)77(121)97-59(33-47-15-5-4-6-16-47)74(118)94-55(20-12-29-88-81(83)84)70(114)98-60(75(119)96-58)34-48-37-89-53-18-8-7-17-52(48)53/h4-6,8,15-16,18,37-39,43-45,54-64,68,85,89H,7,9-14,17,19-36,40-42H2,1-3H3,(H2,82,113)(H,86,90)(H,87,91)(H,92,105)(H,93,116)(H,94,118)(H,95,120)(H,96,119)(H,97,121)(H,98,114)(H,99,115)(H,100,122)(H,101,117)(H,107,108)(H,109,110)(H,111,112)(H4,83,84,88)/t54-,55-,56-,57-,58-,59+,60-,61-,62-,63-,64-,68-/m0/s1
• InChIKey: WTIHSKZNEQUSJT-UIDWDQSVSA-N
• XLogP: -3.82
• TPSA: 654.00 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 22
• Rotatable Bonds: 37
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1730.95
LogP ≤ 5	-3.82
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S,5R,8S,11S,14S,23S)-23-acetamido-5-benzyl-8-(3-carbamimidamidopropyl)-11-(4,5-dihydro-1H-indol-3-ylmethyl)-2-(1H-imidazol-5-ylmethyl)-3,6,9,12,20,24-hexaoxo-1,4,7,10,13,18-hexazacyclotetracosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S,5R,8S,11S,14S,23S)-23-acetamido-5-benzyl-8-(3-carbamimidamidopropyl)-11-(4,5-dihydro-1H-indol-3-ylmethyl)-2-(1H-imidazol-5-ylmethyl)-3,6,9,12,20,24-hexaoxo-1,4,7,10,13,18-hexazacyclotetracosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid (CID 88901042) is (4S)-4-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S,5R,8S,11S,14S,23S)-23-acetamido-5-benzyl-8-(3-carbamimidamidopropyl)-11-(4,5-dihydro-1H-indol-3-ylmethyl)-2-(1H-imidazol-5-ylmethyl)-3,6,9,12,20,24-hexaoxo-1,4,7,10,13,18-hexazacyclotetracosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S,5R,8S,11S,14S,23S)-23-acetamido-5-benzyl-8-(3-carbamimidamidopropyl)-11-(4,5-dihydro-1H-indol-3-ylmethyl)-2-(1H-imidazol-5-ylmethyl)-3,6,9,12,20,24-hexaoxo-1,4,7,10,13,18-hexazacyclotetracosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S,5R,8S,11S,14S,23S)-23-acetamido-5-benzyl-8-(3-carbamimidamidopropyl)-11-(4,5-dihydro-1H-indol-3-ylmethyl)-2-(1H-imidazol-5-ylmethyl)-3,6,9,12,20,24-hexaoxo-1,4,7,10,13,18-hexazacyclotetracosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(C)=O)CCC(=O)CNCCC[C@@H](C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN(CC(=O)O)CC(=O)O)C(=O)N[C@H](C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c3c2CCC=C3)NC1=O.

What is the InChIKey of (4S)-4-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S,5R,8S,11S,14S,23S)-23-acetamido-5-benzyl-8-(3-carbamimidamidopropyl)-11-(4,5-dihydro-1H-indol-3-ylmethyl)-2-(1H-imidazol-5-ylmethyl)-3,6,9,12,20,24-hexaoxo-1,4,7,10,13,18-hexazacyclotetracosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is WTIHSKZNEQUSJT-UIDWDQSVSA-N. The full InChI is InChI=1S/C81H115N23O20/c1-45(2)68(69(82)113)101-73(117)54(19-9-10-30-102(41-66(109)110)42-67(111)112)93-72(116)57(26-27-65(107)108)95-76(120)62(36-50-39-87-44-91-50)100-78(122)63-22-13-31-103(63)80(124)64-23-14-32-104(64)79(123)58-21-11-28-85-40-51(106)24-25-56(92-46(3)105)71(115)99-61(35-49-38-86-43-90-49)77(121)97-59(33-47-15-5-4-6-16-47)74(118)94-55(20-12-29-88-81(83)84)70(114)98-60(75(119)96-58)34-48-37-89-53-18-8-7-17-52(48)53/h4-6,8,15-16,18,37-39,43-45,54-64,68,85,89H,7,9-14,17,19-36,40-42H2,1-3H3,(H2,82,113)(H,86,90)(H,87,91)(H,92,105)(H,93,116)(H,94,118)(H,95,120)(H,96,119)(H,97,121)(H,98,114)(H,99,115)(H,100,122)(H,101,117)(H,107,108)(H,109,110)(H,111,112)(H4,83,84,88)/t54-,55-,56-,57-,58-,59+,60-,61-,62-,63-,64-,68-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S,5R,8S,11S,14S,23S)-23-acetamido-5-benzyl-8-(3-carbamimidamidopropyl)-11-(4,5-dihydro-1H-indol-3-ylmethyl)-2-(1H-imidazol-5-ylmethyl)-3,6,9,12,20,24-hexaoxo-1,4,7,10,13,18-hexazacyclotetracosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S,5R,8S,11S,14S,23S)-23-acetamido-5-benzyl-8-(3-carbamimidamidopropyl)-11-(4,5-dihydro-1H-indol-3-ylmethyl)-2-(1H-imidazol-5-ylmethyl)-3,6,9,12,20,24-hexaoxo-1,4,7,10,13,18-hexazacyclotetracosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1730.95 g/mol, XLogP of -3.82, 37 rotatable bonds, 21 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S,5R,8S,11S,14S,23S)-23-acetamido-5-benzyl-8-(3-carbamimidamidopropyl)-11-(4,5-dihydro-1H-indol-3-ylmethyl)-2-(1H-imidazol-5-ylmethyl)-3,6,9,12,20,24-hexaoxo-1,4,7,10,13,18-hexazacyclotetracosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 88901042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).