(3S)-3-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S,5R,8S,11S,14S,19S)-19-acetamido-5-benzyl-8-(3-carbamimidamidopropyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,16,20-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13-pentazacycloicosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-4-[[(2R)-6-[[2-[bis(carboxymethyl)amino]acetyl]amino]hexan-2-yl]amino]-4-oxobutanoic acid

C75H105N21O19 — CID 157434866

About (3S)-3-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S,5R,8S,11S,14S,19S)-19-acetamido-5-benzyl-8-(3-carbamimidamidopropyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,16,20-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13-pentazacycloicosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-4-[[(2R)-6-[[2-[bis(carboxymethyl)amino]acetyl]amino]hexan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S,5R,8S,11S,14S,19S)-19-acetamido-5-benzyl-8-(3-carbamimidamidopropyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,16,20-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13-pentazacycloicosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-4-[[(2R)-6-[[2-[bis(carboxymethyl)amino]acetyl]amino]hexan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 157434866) has the molecular formula C75H105N21O19 and a molecular weight of 1604.79 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S,5R,8S,11S,14S,19S)-19-acetamido-5-benzyl-8-(3-carbamimidamidopropyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,16,20-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13-pentazacycloicosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-4-[[(2R)-6-[[2-[bis(carboxymethyl)amino]acetyl]amino]hexan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S,5R,8S,11S,14S,19S)-19-acetamido-5-benzyl-8-(3-carbamimidamidopropyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,16,20-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13-pentazacycloicosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-4-[[(2R)-6-[[2-[bis(carboxymethyl)amino]acetyl]amino]hexan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 157434866
• Molecular Formula: C75H105N21O19
• Molecular Weight: 1604.79 g/mol
• Exact Mass: 1603.79
• IUPAC Name: (3S)-3-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S,5R,8S,11S,14S,19S)-19-acetamido-5-benzyl-8-(3-carbamimidamidopropyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,16,20-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13-pentazacycloicosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-4-[[(2R)-6-[[2-[bis(carboxymethyl)amino]acetyl]amino]hexan-2-yl]amino]-4-oxobutanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC2=CCC=N2)NC(=O)[C@@H](NC(C)=O)CCC(=O)C[C@@H](C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)CCCCNC(=O)CN(CC(=O)O)CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
• InChI: InChI=1S/C75H105N21O19/c1-42(15-8-9-27-81-60(99)39-94(40-62(102)103)41-63(104)105)85-67(109)56(37-61(100)101)92-65(107)51(22-12-30-83-75(78)79)88-71(113)58-23-13-31-95(58)73(115)59-24-14-32-96(59)72(114)57-36-47(98)25-26-52(86-43(2)97)66(108)91-55(35-46-18-10-28-80-46)70(112)89-53(33-44-16-4-3-5-17-44)68(110)87-50(21-11-29-82-74(76)77)64(106)90-54(69(111)93-57)34-45-38-84-49-20-7-6-19-48(45)49/h3-7,16-20,28,38,42,50-59,84H,8-15,21-27,29-37,39-41H2,1-2H3,(H,81,99)(H,85,109)(H,86,97)(H,87,110)(H,88,113)(H,89,112)(H,90,106)(H,91,108)(H,92,107)(H,93,111)(H,100,101)(H,102,103)(H,104,105)(H4,76,77,82)(H4,78,79,83)/t42-,50+,51+,52+,53-,54+,55+,56+,57+,58+,59+/m1/s1
• InChIKey: XOGKVLBFMBETJL-KCTKVWFNSA-N
• XLogP: -3.40
• TPSA: 615.78 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 20
• Rotatable Bonds: 36
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1604.79
LogP ≤ 5	-3.40
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	20

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 (3S)-3-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S,5R,8S,11S,14S,19S)-19-acetamido-5-benzyl-8-(3-carbamimidamidopropyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,16,20-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13-pentazacycloicosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-4-[[(2R)-6-[[2-[bis(carboxymethyl)amino]acetyl]amino]hexan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S,5R,8S,11S,14S,19S)-19-acetamido-5-benzyl-8-(3-carbamimidamidopropyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,16,20-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13-pentazacycloicosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-4-[[(2R)-6-[[2-[bis(carboxymethyl)amino]acetyl]amino]hexan-2-yl]amino]-4-oxobutanoic acid (CID 157434866) is (3S)-3-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S,5R,8S,11S,14S,19S)-19-acetamido-5-benzyl-8-(3-carbamimidamidopropyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,16,20-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13-pentazacycloicosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-4-[[(2R)-6-[[2-[bis(carboxymethyl)amino]acetyl]amino]hexan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S,5R,8S,11S,14S,19S)-19-acetamido-5-benzyl-8-(3-carbamimidamidopropyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,16,20-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13-pentazacycloicosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-4-[[(2R)-6-[[2-[bis(carboxymethyl)amino]acetyl]amino]hexan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S,5R,8S,11S,14S,19S)-19-acetamido-5-benzyl-8-(3-carbamimidamidopropyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,16,20-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13-pentazacycloicosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-4-[[(2R)-6-[[2-[bis(carboxymethyl)amino]acetyl]amino]hexan-2-yl]amino]-4-oxobutanoic acid is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC2=CCC=N2)NC(=O)[C@@H](NC(C)=O)CCC(=O)C[C@@H](C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)CCCCNC(=O)CN(CC(=O)O)CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O.

What is the InChIKey of (3S)-3-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S,5R,8S,11S,14S,19S)-19-acetamido-5-benzyl-8-(3-carbamimidamidopropyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,16,20-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13-pentazacycloicosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-4-[[(2R)-6-[[2-[bis(carboxymethyl)amino]acetyl]amino]hexan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is XOGKVLBFMBETJL-KCTKVWFNSA-N. The full InChI is InChI=1S/C75H105N21O19/c1-42(15-8-9-27-81-60(99)39-94(40-62(102)103)41-63(104)105)85-67(109)56(37-61(100)101)92-65(107)51(22-12-30-83-75(78)79)88-71(113)58-23-13-31-95(58)73(115)59-24-14-32-96(59)72(114)57-36-47(98)25-26-52(86-43(2)97)66(108)91-55(35-46-18-10-28-80-46)70(112)89-53(33-44-16-4-3-5-17-44)68(110)87-50(21-11-29-82-74(76)77)64(106)90-54(69(111)93-57)34-45-38-84-49-20-7-6-19-48(45)49/h3-7,16-20,28,38,42,50-59,84H,8-15,21-27,29-37,39-41H2,1-2H3,(H,81,99)(H,85,109)(H,86,97)(H,87,110)(H,88,113)(H,89,112)(H,90,106)(H,91,108)(H,92,107)(H,93,111)(H,100,101)(H,102,103)(H,104,105)(H4,76,77,82)(H4,78,79,83)/t42-,50+,51+,52+,53-,54+,55+,56+,57+,58+,59+/m1/s1.

What are the key properties of (3S)-3-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S,5R,8S,11S,14S,19S)-19-acetamido-5-benzyl-8-(3-carbamimidamidopropyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,16,20-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13-pentazacycloicosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-4-[[(2R)-6-[[2-[bis(carboxymethyl)amino]acetyl]amino]hexan-2-yl]amino]-4-oxobutanoic acid?

(3S)-3-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S,5R,8S,11S,14S,19S)-19-acetamido-5-benzyl-8-(3-carbamimidamidopropyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,16,20-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13-pentazacycloicosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-4-[[(2R)-6-[[2-[bis(carboxymethyl)amino]acetyl]amino]hexan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 1604.79 g/mol, XLogP of -3.40, 36 rotatable bonds, 20 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S,5R,8S,11S,14S,19S)-19-acetamido-5-benzyl-8-(3-carbamimidamidopropyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,16,20-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13-pentazacycloicosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-4-[[(2R)-6-[[2-[bis(carboxymethyl)amino]acetyl]amino]hexan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 157434866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).