N-[(3R,6S,9S,12R)-9-(4-aminobutyl)-6-ethyl-12-methyl-2,5,8,11-tetraoxo-3-phenyl-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide;N-[(3R,6S,9S,12R)-9-(3-aminopropyl)-3-(cyclohexylmethyl)-6-ethyl-12-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide

C54H90N12O10 — CID 158744136

About N-[(3R,6S,9S,12R)-9-(4-aminobutyl)-6-ethyl-12-methyl-2,5,8,11-tetraoxo-3-phenyl-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide;N-[(3R,6S,9S,12R)-9-(3-aminopropyl)-3-(cyclohexylmethyl)-6-ethyl-12-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide

N-[(3R,6S,9S,12R)-9-(4-aminobutyl)-6-ethyl-12-methyl-2,5,8,11-tetraoxo-3-phenyl-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide;N-[(3R,6S,9S,12R)-9-(3-aminopropyl)-3-(cyclohexylmethyl)-6-ethyl-12-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide (PubChem CID 158744136) has the molecular formula C54H90N12O10 and a molecular weight of 1067.39 g/mol. Its IUPAC name is N-[(3R,6S,9S,12R)-9-(4-aminobutyl)-6-ethyl-12-methyl-2,5,8,11-tetraoxo-3-phenyl-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide;N-[(3R,6S,9S,12R)-9-(3-aminopropyl)-3-(cyclohexylmethyl)-6-ethyl-12-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[(3R,6S,9S,12R)-9-(4-aminobutyl)-6-ethyl-12-methyl-2,5,8,11-tetraoxo-3-phenyl-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide;N-[(3R,6S,9S,12R)-9-(3-aminopropyl)-3-(cyclohexylmethyl)-6-ethyl-12-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide
• PubChem CID: 158744136
• Molecular Formula: C54H90N12O10
• Molecular Weight: 1067.39 g/mol
• Exact Mass: 1066.69
• IUPAC Name: N-[(3R,6S,9S,12R)-9-(4-aminobutyl)-6-ethyl-12-methyl-2,5,8,11-tetraoxo-3-phenyl-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide;N-[(3R,6S,9S,12R)-9-(3-aminopropyl)-3-(cyclohexylmethyl)-6-ethyl-12-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide
• SMILES: CC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@](C)(NC(=O)C(C)C)CCNC(=O)[C@@H](c2ccccc2)NC1=O.CC[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@](C)(NC(=O)C(C)C)CCNC(=O)[C@@H](CC2CCCCC2)NC1=O
• InChI: InChI=1S/C27H42N6O5.C27H48N6O5/c1-5-19-23(35)32-21(18-11-7-6-8-12-18)25(37)29-16-14-27(4,33-22(34)17(2)3)26(38)31-20(24(36)30-19)13-9-10-15-28;1-5-19-24(36)31-21(16-18-10-7-6-8-11-18)23(35)29-15-13-27(4,33-22(34)17(2)3)26(38)32-20(12-9-14-28)25(37)30-19/h6-8,11-12,17,19-21H,5,9-10,13-16,28H2,1-4H3,(H,29,37)(H,30,36)(H,31,38)(H,32,35)(H,33,34);17-21H,5-16,28H2,1-4H3,(H,29,35)(H,30,37)(H,31,36)(H,32,38)(H,33,34)/t2*19-,20-,21+,27+/m00/s1
• InChIKey: IMRAUGHPWYLBLL-QKPPJSSXSA-N
• XLogP: 1.01
• TPSA: 343.04 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1067.39
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3R,6S,9S,12R)-9-(4-aminobutyl)-6-ethyl-12-methyl-2,5,8,11-tetraoxo-3-phenyl-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide;N-[(3R,6S,9S,12R)-9-(3-aminopropyl)-3-(cyclohexylmethyl)-6-ethyl-12-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide?

The IUPAC name of N-[(3R,6S,9S,12R)-9-(4-aminobutyl)-6-ethyl-12-methyl-2,5,8,11-tetraoxo-3-phenyl-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide;N-[(3R,6S,9S,12R)-9-(3-aminopropyl)-3-(cyclohexylmethyl)-6-ethyl-12-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide (CID 158744136) is N-[(3R,6S,9S,12R)-9-(4-aminobutyl)-6-ethyl-12-methyl-2,5,8,11-tetraoxo-3-phenyl-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide;N-[(3R,6S,9S,12R)-9-(3-aminopropyl)-3-(cyclohexylmethyl)-6-ethyl-12-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide.

What is the SMILES notation for N-[(3R,6S,9S,12R)-9-(4-aminobutyl)-6-ethyl-12-methyl-2,5,8,11-tetraoxo-3-phenyl-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide;N-[(3R,6S,9S,12R)-9-(3-aminopropyl)-3-(cyclohexylmethyl)-6-ethyl-12-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide?

The canonical SMILES for N-[(3R,6S,9S,12R)-9-(4-aminobutyl)-6-ethyl-12-methyl-2,5,8,11-tetraoxo-3-phenyl-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide;N-[(3R,6S,9S,12R)-9-(3-aminopropyl)-3-(cyclohexylmethyl)-6-ethyl-12-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide is CC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@](C)(NC(=O)C(C)C)CCNC(=O)[C@@H](c2ccccc2)NC1=O.CC[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@](C)(NC(=O)C(C)C)CCNC(=O)[C@@H](CC2CCCCC2)NC1=O.

What is the InChIKey of N-[(3R,6S,9S,12R)-9-(4-aminobutyl)-6-ethyl-12-methyl-2,5,8,11-tetraoxo-3-phenyl-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide;N-[(3R,6S,9S,12R)-9-(3-aminopropyl)-3-(cyclohexylmethyl)-6-ethyl-12-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide?

The InChIKey is IMRAUGHPWYLBLL-QKPPJSSXSA-N. The full InChI is InChI=1S/C27H42N6O5.C27H48N6O5/c1-5-19-23(35)32-21(18-11-7-6-8-12-18)25(37)29-16-14-27(4,33-22(34)17(2)3)26(38)31-20(24(36)30-19)13-9-10-15-28;1-5-19-24(36)31-21(16-18-10-7-6-8-11-18)23(35)29-15-13-27(4,33-22(34)17(2)3)26(38)32-20(12-9-14-28)25(37)30-19/h6-8,11-12,17,19-21H,5,9-10,13-16,28H2,1-4H3,(H,29,37)(H,30,36)(H,31,38)(H,32,35)(H,33,34);17-21H,5-16,28H2,1-4H3,(H,29,35)(H,30,37)(H,31,36)(H,32,38)(H,33,34)/t2*19-,20-,21+,27+/m00/s1.

What are the key properties of N-[(3R,6S,9S,12R)-9-(4-aminobutyl)-6-ethyl-12-methyl-2,5,8,11-tetraoxo-3-phenyl-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide;N-[(3R,6S,9S,12R)-9-(3-aminopropyl)-3-(cyclohexylmethyl)-6-ethyl-12-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide?

N-[(3R,6S,9S,12R)-9-(4-aminobutyl)-6-ethyl-12-methyl-2,5,8,11-tetraoxo-3-phenyl-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide;N-[(3R,6S,9S,12R)-9-(3-aminopropyl)-3-(cyclohexylmethyl)-6-ethyl-12-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide has a molecular weight of 1067.39 g/mol, XLogP of 1.01, 16 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,6S,9S,12R)-9-(4-aminobutyl)-6-ethyl-12-methyl-2,5,8,11-tetraoxo-3-phenyl-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide;N-[(3R,6S,9S,12R)-9-(3-aminopropyl)-3-(cyclohexylmethyl)-6-ethyl-12-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide is sourced from PubChem (CID 158744136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).