2-[(3S,9S,12S,19S,25S,28S)-12,28-dibenzyl-19-(carboxymethyl)-9,25-bis[3-(diaminomethylideneamino)propyl]-2,5,8,11,14,18,21,24,27,30-decaoxo-1,4,7,10,13,17,20,23,26,29-decazacyclodotriacont-3-yl]acetic acid

C48H68N16O14 — CID 11029558

About 2-[(3S,9S,12S,19S,25S,28S)-12,28-dibenzyl-19-(carboxymethyl)-9,25-bis[3-(diaminomethylideneamino)propyl]-2,5,8,11,14,18,21,24,27,30-decaoxo-1,4,7,10,13,17,20,23,26,29-decazacyclodotriacont-3-yl]acetic acid

2-[(3S,9S,12S,19S,25S,28S)-12,28-dibenzyl-19-(carboxymethyl)-9,25-bis[3-(diaminomethylideneamino)propyl]-2,5,8,11,14,18,21,24,27,30-decaoxo-1,4,7,10,13,17,20,23,26,29-decazacyclodotriacont-3-yl]acetic acid (PubChem CID 11029558) has the molecular formula C48H68N16O14 and a molecular weight of 1093.17 g/mol. Its IUPAC name is 2-[(3S,9S,12S,19S,25S,28S)-12,28-dibenzyl-19-(carboxymethyl)-9,25-bis[3-(diaminomethylideneamino)propyl]-2,5,8,11,14,18,21,24,27,30-decaoxo-1,4,7,10,13,17,20,23,26,29-decazacyclodotriacont-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,9S,12S,19S,25S,28S)-12,28-dibenzyl-19-(carboxymethyl)-9,25-bis[3-(diaminomethylideneamino)propyl]-2,5,8,11,14,18,21,24,27,30-decaoxo-1,4,7,10,13,17,20,23,26,29-decazacyclodotriacont-3-yl]acetic acid
• PubChem CID: 11029558
• Molecular Formula: C48H68N16O14
• Molecular Weight: 1093.17 g/mol
• Exact Mass: 1092.51
• IUPAC Name: 2-[(3S,9S,12S,19S,25S,28S)-12,28-dibenzyl-19-(carboxymethyl)-9,25-bis[3-(diaminomethylideneamino)propyl]-2,5,8,11,14,18,21,24,27,30-decaoxo-1,4,7,10,13,17,20,23,26,29-decazacyclodotriacont-3-yl]acetic acid
• SMILES: NC(N)=NCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CCNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCNC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
• InChI: InChI=1S/C48H68N16O14/c49-47(50)55-17-7-13-29-41(73)57-25-37(67)62-34(24-40(71)72)44(76)54-20-16-36(66)60-32(22-28-11-5-2-6-12-28)46(78)64-30(14-8-18-56-48(51)52)42(74)58-26-38(68)61-33(23-39(69)70)43(75)53-19-15-35(65)59-31(45(77)63-29)21-27-9-3-1-4-10-27/h1-6,9-12,29-34H,7-8,13-26H2,(H,53,75)(H,54,76)(H,57,73)(H,58,74)(H,59,65)(H,60,66)(H,61,68)(H,62,67)(H,63,77)(H,64,78)(H,69,70)(H,71,72)(H4,49,50,55)(H4,51,52,56)/t29-,30-,31-,32-,33-,34-/m0/s1
• InChIKey: LWUPPZCGQCUXMF-CVUOCSEZSA-N
• XLogP: -6.30
• TPSA: 494.40 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1093.17
LogP ≤ 5	-6.30
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	14

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-[(3S,9S,12S,19S,25S,28S)-12,28-dibenzyl-19-(carboxymethyl)-9,25-bis[3-(diaminomethylideneamino)propyl]-2,5,8,11,14,18,21,24,27,30-decaoxo-1,4,7,10,13,17,20,23,26,29-decazacyclodotriacont-3-yl]acetic acid?

The IUPAC name of 2-[(3S,9S,12S,19S,25S,28S)-12,28-dibenzyl-19-(carboxymethyl)-9,25-bis[3-(diaminomethylideneamino)propyl]-2,5,8,11,14,18,21,24,27,30-decaoxo-1,4,7,10,13,17,20,23,26,29-decazacyclodotriacont-3-yl]acetic acid (CID 11029558) is 2-[(3S,9S,12S,19S,25S,28S)-12,28-dibenzyl-19-(carboxymethyl)-9,25-bis[3-(diaminomethylideneamino)propyl]-2,5,8,11,14,18,21,24,27,30-decaoxo-1,4,7,10,13,17,20,23,26,29-decazacyclodotriacont-3-yl]acetic acid.

What is the SMILES notation for 2-[(3S,9S,12S,19S,25S,28S)-12,28-dibenzyl-19-(carboxymethyl)-9,25-bis[3-(diaminomethylideneamino)propyl]-2,5,8,11,14,18,21,24,27,30-decaoxo-1,4,7,10,13,17,20,23,26,29-decazacyclodotriacont-3-yl]acetic acid?

The canonical SMILES for 2-[(3S,9S,12S,19S,25S,28S)-12,28-dibenzyl-19-(carboxymethyl)-9,25-bis[3-(diaminomethylideneamino)propyl]-2,5,8,11,14,18,21,24,27,30-decaoxo-1,4,7,10,13,17,20,23,26,29-decazacyclodotriacont-3-yl]acetic acid is NC(N)=NCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CCNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCNC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O.

What is the InChIKey of 2-[(3S,9S,12S,19S,25S,28S)-12,28-dibenzyl-19-(carboxymethyl)-9,25-bis[3-(diaminomethylideneamino)propyl]-2,5,8,11,14,18,21,24,27,30-decaoxo-1,4,7,10,13,17,20,23,26,29-decazacyclodotriacont-3-yl]acetic acid?

The InChIKey is LWUPPZCGQCUXMF-CVUOCSEZSA-N. The full InChI is InChI=1S/C48H68N16O14/c49-47(50)55-17-7-13-29-41(73)57-25-37(67)62-34(24-40(71)72)44(76)54-20-16-36(66)60-32(22-28-11-5-2-6-12-28)46(78)64-30(14-8-18-56-48(51)52)42(74)58-26-38(68)61-33(23-39(69)70)43(75)53-19-15-35(65)59-31(45(77)63-29)21-27-9-3-1-4-10-27/h1-6,9-12,29-34H,7-8,13-26H2,(H,53,75)(H,54,76)(H,57,73)(H,58,74)(H,59,65)(H,60,66)(H,61,68)(H,62,67)(H,63,77)(H,64,78)(H,69,70)(H,71,72)(H4,49,50,55)(H4,51,52,56)/t29-,30-,31-,32-,33-,34-/m0/s1.

What are the key properties of 2-[(3S,9S,12S,19S,25S,28S)-12,28-dibenzyl-19-(carboxymethyl)-9,25-bis[3-(diaminomethylideneamino)propyl]-2,5,8,11,14,18,21,24,27,30-decaoxo-1,4,7,10,13,17,20,23,26,29-decazacyclodotriacont-3-yl]acetic acid?

2-[(3S,9S,12S,19S,25S,28S)-12,28-dibenzyl-19-(carboxymethyl)-9,25-bis[3-(diaminomethylideneamino)propyl]-2,5,8,11,14,18,21,24,27,30-decaoxo-1,4,7,10,13,17,20,23,26,29-decazacyclodotriacont-3-yl]acetic acid has a molecular weight of 1093.17 g/mol, XLogP of -6.30, 16 rotatable bonds, 16 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,9S,12S,19S,25S,28S)-12,28-dibenzyl-19-(carboxymethyl)-9,25-bis[3-(diaminomethylideneamino)propyl]-2,5,8,11,14,18,21,24,27,30-decaoxo-1,4,7,10,13,17,20,23,26,29-decazacyclodotriacont-3-yl]acetic acid is sourced from PubChem (CID 11029558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).