2-[4-[2-[[1-[2-[[(2S)-1-[[(3S,6S,9R,12S,15S,23S)-9-benzyl-23-carbamoyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-1,4,7,13-tetramethyl-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C75H113N21O16 — CID 156578497

About 2-[4-[2-[[1-[2-[[(2S)-1-[[(3S,6S,9R,12S,15S,23S)-9-benzyl-23-carbamoyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-1,4,7,13-tetramethyl-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-[2-[[1-[2-[[(2S)-1-[[(3S,6S,9R,12S,15S,23S)-9-benzyl-23-carbamoyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-1,4,7,13-tetramethyl-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 156578497) has the molecular formula C75H113N21O16 and a molecular weight of 1564.86 g/mol. Its IUPAC name is 2-[4-[2-[[1-[2-[[(2S)-1-[[(3S,6S,9R,12S,15S,23S)-9-benzyl-23-carbamoyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-1,4,7,13-tetramethyl-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[[1-[2-[[(2S)-1-[[(3S,6S,9R,12S,15S,23S)-9-benzyl-23-carbamoyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-1,4,7,13-tetramethyl-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 156578497
• Molecular Formula: C75H113N21O16
• Molecular Weight: 1564.86 g/mol
• Exact Mass: 1563.87
• IUPAC Name: 2-[4-[2-[[1-[2-[[(2S)-1-[[(3S,6S,9R,12S,15S,23S)-9-benzyl-23-carbamoyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-1,4,7,13-tetramethyl-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: CCCC[C@H](NC(=O)CN1CCC(NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CC1)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCN=C(N)N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
• InChI: InChI=1S/C75H113N21O16/c1-6-7-19-55(85-64(99)44-92-27-23-51(24-28-92)84-63(98)43-93-29-31-94(45-65(100)101)33-35-96(47-67(104)105)36-34-95(32-30-93)46-66(102)103)69(107)86-57-40-62(97)80-25-14-13-21-58(68(76)106)88(2)74(112)61(38-50-41-82-54-20-12-11-18-53(50)54)91(5)73(111)59(22-15-26-81-75(77)78)89(3)71(109)56(37-49-16-9-8-10-17-49)87-70(108)60(90(4)72(57)110)39-52-42-79-48-83-52/h8-12,16-18,20,41-42,48,51,55-61,82H,6-7,13-15,19,21-40,43-47H2,1-5H3,(H2,76,106)(H,79,83)(H,80,97)(H,84,98)(H,85,99)(H,86,107)(H,87,108)(H,100,101)(H,102,103)(H,104,105)(H4,77,78,81)/t55-,56+,57-,58-,59-,60-,61-/m0/s1
• InChIKey: NARFCFMNDDADHT-NYEOBKGYSA-N
• XLogP: -2.84
• TPSA: 506.80 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 20
• Rotatable Bonds: 28
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1564.86
LogP ≤ 5	-2.84
H-Bond Donors ≤ 5	13
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 2-[4-[2-[[1-[2-[[(2S)-1-[[(3S,6S,9R,12S,15S,23S)-9-benzyl-23-carbamoyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-1,4,7,13-tetramethyl-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4-[2-[[1-[2-[[(2S)-1-[[(3S,6S,9R,12S,15S,23S)-9-benzyl-23-carbamoyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-1,4,7,13-tetramethyl-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 156578497) is 2-[4-[2-[[1-[2-[[(2S)-1-[[(3S,6S,9R,12S,15S,23S)-9-benzyl-23-carbamoyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-1,4,7,13-tetramethyl-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[2-[[1-[2-[[(2S)-1-[[(3S,6S,9R,12S,15S,23S)-9-benzyl-23-carbamoyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-1,4,7,13-tetramethyl-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4-[2-[[1-[2-[[(2S)-1-[[(3S,6S,9R,12S,15S,23S)-9-benzyl-23-carbamoyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-1,4,7,13-tetramethyl-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CCCC[C@H](NC(=O)CN1CCC(NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CC1)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCN=C(N)N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O.

What is the InChIKey of 2-[4-[2-[[1-[2-[[(2S)-1-[[(3S,6S,9R,12S,15S,23S)-9-benzyl-23-carbamoyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-1,4,7,13-tetramethyl-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is NARFCFMNDDADHT-NYEOBKGYSA-N. The full InChI is InChI=1S/C75H113N21O16/c1-6-7-19-55(85-64(99)44-92-27-23-51(24-28-92)84-63(98)43-93-29-31-94(45-65(100)101)33-35-96(47-67(104)105)36-34-95(32-30-93)46-66(102)103)69(107)86-57-40-62(97)80-25-14-13-21-58(68(76)106)88(2)74(112)61(38-50-41-82-54-20-12-11-18-53(50)54)91(5)73(111)59(22-15-26-81-75(77)78)89(3)71(109)56(37-49-16-9-8-10-17-49)87-70(108)60(90(4)72(57)110)39-52-42-79-48-83-52/h8-12,16-18,20,41-42,48,51,55-61,82H,6-7,13-15,19,21-40,43-47H2,1-5H3,(H2,76,106)(H,79,83)(H,80,97)(H,84,98)(H,85,99)(H,86,107)(H,87,108)(H,100,101)(H,102,103)(H,104,105)(H4,77,78,81)/t55-,56+,57-,58-,59-,60-,61-/m0/s1.

What are the key properties of 2-[4-[2-[[1-[2-[[(2S)-1-[[(3S,6S,9R,12S,15S,23S)-9-benzyl-23-carbamoyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-1,4,7,13-tetramethyl-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4-[2-[[1-[2-[[(2S)-1-[[(3S,6S,9R,12S,15S,23S)-9-benzyl-23-carbamoyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-1,4,7,13-tetramethyl-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1564.86 g/mol, XLogP of -2.84, 28 rotatable bonds, 13 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[1-[2-[[(2S)-1-[[(3S,6S,9R,12S,15S,23S)-9-benzyl-23-carbamoyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-1,4,7,13-tetramethyl-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 156578497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).