(4S)-5-[[(2S)-1-[[1-[(4R)-4-[[(3S,6S,9R,12S,15S,23S)-9-benzyl-6-(3-carbamimidamidopropyl)-23-carbamoyl-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-1,7-dimethyl-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]carbamoyl]-2-oxooctyl]piperidin-4-yl]amino]-1,8-dioxo-9-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]nonan-2-yl]amino]-4-[4-(4-iodophenyl)butanoylamino]-5-oxopentanoic acid

C96H139IN22O21 — CID 159916215

About (4S)-5-[[(2S)-1-[[1-[(4R)-4-[[(3S,6S,9R,12S,15S,23S)-9-benzyl-6-(3-carbamimidamidopropyl)-23-carbamoyl-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-1,7-dimethyl-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]carbamoyl]-2-oxooctyl]piperidin-4-yl]amino]-1,8-dioxo-9-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]nonan-2-yl]amino]-4-[4-(4-iodophenyl)butanoylamino]-5-oxopentanoic acid

(4S)-5-[[(2S)-1-[[1-[(4R)-4-[[(3S,6S,9R,12S,15S,23S)-9-benzyl-6-(3-carbamimidamidopropyl)-23-carbamoyl-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-1,7-dimethyl-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]carbamoyl]-2-oxooctyl]piperidin-4-yl]amino]-1,8-dioxo-9-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]nonan-2-yl]amino]-4-[4-(4-iodophenyl)butanoylamino]-5-oxopentanoic acid (PubChem CID 159916215) has the molecular formula C96H139IN22O21 and a molecular weight of 2064.20 g/mol. Its IUPAC name is (4S)-5-[[(2S)-1-[[1-[(4R)-4-[[(3S,6S,9R,12S,15S,23S)-9-benzyl-6-(3-carbamimidamidopropyl)-23-carbamoyl-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-1,7-dimethyl-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]carbamoyl]-2-oxooctyl]piperidin-4-yl]amino]-1,8-dioxo-9-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]nonan-2-yl]amino]-4-[4-(4-iodophenyl)butanoylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(2S)-1-[[1-[(4R)-4-[[(3S,6S,9R,12S,15S,23S)-9-benzyl-6-(3-carbamimidamidopropyl)-23-carbamoyl-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-1,7-dimethyl-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]carbamoyl]-2-oxooctyl]piperidin-4-yl]amino]-1,8-dioxo-9-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]nonan-2-yl]amino]-4-[4-(4-iodophenyl)butanoylamino]-5-oxopentanoic acid
• PubChem CID: 159916215
• Molecular Formula: C96H139IN22O21
• Molecular Weight: 2064.20 g/mol
• Exact Mass: 2062.95
• IUPAC Name: (4S)-5-[[(2S)-1-[[1-[(4R)-4-[[(3S,6S,9R,12S,15S,23S)-9-benzyl-6-(3-carbamimidamidopropyl)-23-carbamoyl-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-1,7-dimethyl-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]carbamoyl]-2-oxooctyl]piperidin-4-yl]amino]-1,8-dioxo-9-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]nonan-2-yl]amino]-4-[4-(4-iodophenyl)butanoylamino]-5-oxopentanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](C(N)=O)CCCCNC(=O)C[C@H](NC(=O)[C@H](CCCC)CC(=O)CN2CCC(NC(=O)[C@H](CCCCCC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)NC(=O)[C@H](CCC(=O)O)NC(=O)CCCc3ccc(I)cc3)CC2)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
• InChI: InChI=1S/C96H139IN22O21/c1-4-5-21-64(50-70(121)57-115-39-35-67(36-40-115)106-89(134)73(108-90(135)74(33-34-83(124)125)107-81(122)28-16-20-62-29-31-66(97)32-30-62)25-11-7-10-22-69(120)56-116-41-43-117(58-84(126)127)45-47-119(60-86(130)131)48-46-118(44-42-116)59-85(128)129)88(133)109-76-53-82(123)102-37-15-14-26-79(87(98)132)113(2)95(140)78(51-65-54-104-72-24-13-12-23-71(65)72)112-93(138)80(27-17-38-103-96(99)100)114(3)94(139)77(49-63-18-8-6-9-19-63)111-91(136)75(110-92(76)137)52-68-55-101-61-105-68/h6,8-9,12-13,18-19,23-24,29-32,54-55,61,64,67,73-80,104H,4-5,7,10-11,14-17,20-22,25-28,33-53,56-60H2,1-3H3,(H2,98,132)(H,101,105)(H,102,123)(H,106,134)(H,107,122)(H,108,135)(H,109,133)(H,110,137)(H,111,136)(H,112,138)(H,124,125)(H,126,127)(H,128,129)(H,130,131)(H4,99,100,103)/t64-,73+,74+,75+,76+,77-,78+,79+,80+/m1/s1
• InChIKey: NXUUOPWMZRRQGL-QDHOOFGPSA-N
• XLogP: 0.75
• TPSA: 622.42 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 24
• Rotatable Bonds: 46
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2064.20
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	24

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2S)-1-[[1-[(4R)-4-[[(3S,6S,9R,12S,15S,23S)-9-benzyl-6-(3-carbamimidamidopropyl)-23-carbamoyl-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-1,7-dimethyl-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]carbamoyl]-2-oxooctyl]piperidin-4-yl]amino]-1,8-dioxo-9-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]nonan-2-yl]amino]-4-[4-(4-iodophenyl)butanoylamino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[(2S)-1-[[1-[(4R)-4-[[(3S,6S,9R,12S,15S,23S)-9-benzyl-6-(3-carbamimidamidopropyl)-23-carbamoyl-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-1,7-dimethyl-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]carbamoyl]-2-oxooctyl]piperidin-4-yl]amino]-1,8-dioxo-9-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]nonan-2-yl]amino]-4-[4-(4-iodophenyl)butanoylamino]-5-oxopentanoic acid (CID 159916215) is (4S)-5-[[(2S)-1-[[1-[(4R)-4-[[(3S,6S,9R,12S,15S,23S)-9-benzyl-6-(3-carbamimidamidopropyl)-23-carbamoyl-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-1,7-dimethyl-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]carbamoyl]-2-oxooctyl]piperidin-4-yl]amino]-1,8-dioxo-9-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]nonan-2-yl]amino]-4-[4-(4-iodophenyl)butanoylamino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[(2S)-1-[[1-[(4R)-4-[[(3S,6S,9R,12S,15S,23S)-9-benzyl-6-(3-carbamimidamidopropyl)-23-carbamoyl-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-1,7-dimethyl-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]carbamoyl]-2-oxooctyl]piperidin-4-yl]amino]-1,8-dioxo-9-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]nonan-2-yl]amino]-4-[4-(4-iodophenyl)butanoylamino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[(2S)-1-[[1-[(4R)-4-[[(3S,6S,9R,12S,15S,23S)-9-benzyl-6-(3-carbamimidamidopropyl)-23-carbamoyl-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-1,7-dimethyl-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]carbamoyl]-2-oxooctyl]piperidin-4-yl]amino]-1,8-dioxo-9-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]nonan-2-yl]amino]-4-[4-(4-iodophenyl)butanoylamino]-5-oxopentanoic acid is [H]/N=C(\N)NCCC[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](C(N)=O)CCCCNC(=O)C[C@H](NC(=O)[C@H](CCCC)CC(=O)CN2CCC(NC(=O)[C@H](CCCCCC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)NC(=O)[C@H](CCC(=O)O)NC(=O)CCCc3ccc(I)cc3)CC2)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C.

What is the InChIKey of (4S)-5-[[(2S)-1-[[1-[(4R)-4-[[(3S,6S,9R,12S,15S,23S)-9-benzyl-6-(3-carbamimidamidopropyl)-23-carbamoyl-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-1,7-dimethyl-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]carbamoyl]-2-oxooctyl]piperidin-4-yl]amino]-1,8-dioxo-9-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]nonan-2-yl]amino]-4-[4-(4-iodophenyl)butanoylamino]-5-oxopentanoic acid?

The InChIKey is NXUUOPWMZRRQGL-QDHOOFGPSA-N. The full InChI is InChI=1S/C96H139IN22O21/c1-4-5-21-64(50-70(121)57-115-39-35-67(36-40-115)106-89(134)73(108-90(135)74(33-34-83(124)125)107-81(122)28-16-20-62-29-31-66(97)32-30-62)25-11-7-10-22-69(120)56-116-41-43-117(58-84(126)127)45-47-119(60-86(130)131)48-46-118(44-42-116)59-85(128)129)88(133)109-76-53-82(123)102-37-15-14-26-79(87(98)132)113(2)95(140)78(51-65-54-104-72-24-13-12-23-71(65)72)112-93(138)80(27-17-38-103-96(99)100)114(3)94(139)77(49-63-18-8-6-9-19-63)111-91(136)75(110-92(76)137)52-68-55-101-61-105-68/h6,8-9,12-13,18-19,23-24,29-32,54-55,61,64,67,73-80,104H,4-5,7,10-11,14-17,20-22,25-28,33-53,56-60H2,1-3H3,(H2,98,132)(H,101,105)(H,102,123)(H,106,134)(H,107,122)(H,108,135)(H,109,133)(H,110,137)(H,111,136)(H,112,138)(H,124,125)(H,126,127)(H,128,129)(H,130,131)(H4,99,100,103)/t64-,73+,74+,75+,76+,77-,78+,79+,80+/m1/s1.

What are the key properties of (4S)-5-[[(2S)-1-[[1-[(4R)-4-[[(3S,6S,9R,12S,15S,23S)-9-benzyl-6-(3-carbamimidamidopropyl)-23-carbamoyl-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-1,7-dimethyl-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]carbamoyl]-2-oxooctyl]piperidin-4-yl]amino]-1,8-dioxo-9-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]nonan-2-yl]amino]-4-[4-(4-iodophenyl)butanoylamino]-5-oxopentanoic acid?

(4S)-5-[[(2S)-1-[[1-[(4R)-4-[[(3S,6S,9R,12S,15S,23S)-9-benzyl-6-(3-carbamimidamidopropyl)-23-carbamoyl-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-1,7-dimethyl-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]carbamoyl]-2-oxooctyl]piperidin-4-yl]amino]-1,8-dioxo-9-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]nonan-2-yl]amino]-4-[4-(4-iodophenyl)butanoylamino]-5-oxopentanoic acid has a molecular weight of 2064.20 g/mol, XLogP of 0.75, 46 rotatable bonds, 18 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(2S)-1-[[1-[(4R)-4-[[(3S,6S,9R,12S,15S,23S)-9-benzyl-6-(3-carbamimidamidopropyl)-23-carbamoyl-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-1,7-dimethyl-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]carbamoyl]-2-oxooctyl]piperidin-4-yl]amino]-1,8-dioxo-9-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]nonan-2-yl]amino]-4-[4-(4-iodophenyl)butanoylamino]-5-oxopentanoic acid is sourced from PubChem (CID 159916215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).