(2S)-2-acetamido-N-[(3S,10S,13R,16S,19S,22S,25S)-10-[3-(diaminomethylideneamino)propyl]-13,16,19-trimethyl-22-(2-methylpropyl)-2,9,12,15,18,21,24-heptaoxo-1,8,11,14,17,20,23-heptazabicyclo[23.3.0]octacosan-3-yl]-3-phenylpropanamide

C43H68N12O9 — CID 166631567

About (2S)-2-acetamido-N-[(3S,10S,13R,16S,19S,22S,25S)-10-[3-(diaminomethylideneamino)propyl]-13,16,19-trimethyl-22-(2-methylpropyl)-2,9,12,15,18,21,24-heptaoxo-1,8,11,14,17,20,23-heptazabicyclo[23.3.0]octacosan-3-yl]-3-phenylpropanamide

(2S)-2-acetamido-N-[(3S,10S,13R,16S,19S,22S,25S)-10-[3-(diaminomethylideneamino)propyl]-13,16,19-trimethyl-22-(2-methylpropyl)-2,9,12,15,18,21,24-heptaoxo-1,8,11,14,17,20,23-heptazabicyclo[23.3.0]octacosan-3-yl]-3-phenylpropanamide (PubChem CID 166631567) has the molecular formula C43H68N12O9 and a molecular weight of 897.09 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(3S,10S,13R,16S,19S,22S,25S)-10-[3-(diaminomethylideneamino)propyl]-13,16,19-trimethyl-22-(2-methylpropyl)-2,9,12,15,18,21,24-heptaoxo-1,8,11,14,17,20,23-heptazabicyclo[23.3.0]octacosan-3-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-acetamido-N-[(3S,10S,13R,16S,19S,22S,25S)-10-[3-(diaminomethylideneamino)propyl]-13,16,19-trimethyl-22-(2-methylpropyl)-2,9,12,15,18,21,24-heptaoxo-1,8,11,14,17,20,23-heptazabicyclo[23.3.0]octacosan-3-yl]-3-phenylpropanamide
• PubChem CID: 166631567
• Molecular Formula: C43H68N12O9
• Molecular Weight: 897.09 g/mol
• Exact Mass: 896.52
• IUPAC Name: (2S)-2-acetamido-N-[(3S,10S,13R,16S,19S,22S,25S)-10-[3-(diaminomethylideneamino)propyl]-13,16,19-trimethyl-22-(2-methylpropyl)-2,9,12,15,18,21,24-heptaoxo-1,8,11,14,17,20,23-heptazabicyclo[23.3.0]octacosan-3-yl]-3-phenylpropanamide
• SMILES: CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C1=O
• InChI: InChI=1S/C43H68N12O9/c1-24(2)22-32-39(61)50-26(4)36(58)48-25(3)35(57)49-27(5)37(59)52-30(17-12-20-47-43(44)45)38(60)46-19-11-10-16-31(42(64)55-21-13-18-34(55)41(63)54-32)53-40(62)33(51-28(6)56)23-29-14-8-7-9-15-29/h7-9,14-15,24-27,30-34H,10-13,16-23H2,1-6H3,(H,46,60)(H,48,58)(H,49,57)(H,50,61)(H,51,56)(H,52,59)(H,53,62)(H,54,63)(H4,44,45,47)/t25-,26-,27+,30-,31-,32-,33-,34-/m0/s1
• InChIKey: YLMCIBULSZMTLV-XVSJJFNZSA-N
• XLogP: -1.91
• TPSA: 317.51 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.09
LogP ≤ 5	-1.91
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

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 (2S)-2-acetamido-N-[(3S,10S,13R,16S,19S,22S,25S)-10-[3-(diaminomethylideneamino)propyl]-13,16,19-trimethyl-22-(2-methylpropyl)-2,9,12,15,18,21,24-heptaoxo-1,8,11,14,17,20,23-heptazabicyclo[23.3.0]octacosan-3-yl]-3-phenylpropanamide?

The IUPAC name of (2S)-2-acetamido-N-[(3S,10S,13R,16S,19S,22S,25S)-10-[3-(diaminomethylideneamino)propyl]-13,16,19-trimethyl-22-(2-methylpropyl)-2,9,12,15,18,21,24-heptaoxo-1,8,11,14,17,20,23-heptazabicyclo[23.3.0]octacosan-3-yl]-3-phenylpropanamide (CID 166631567) is (2S)-2-acetamido-N-[(3S,10S,13R,16S,19S,22S,25S)-10-[3-(diaminomethylideneamino)propyl]-13,16,19-trimethyl-22-(2-methylpropyl)-2,9,12,15,18,21,24-heptaoxo-1,8,11,14,17,20,23-heptazabicyclo[23.3.0]octacosan-3-yl]-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-acetamido-N-[(3S,10S,13R,16S,19S,22S,25S)-10-[3-(diaminomethylideneamino)propyl]-13,16,19-trimethyl-22-(2-methylpropyl)-2,9,12,15,18,21,24-heptaoxo-1,8,11,14,17,20,23-heptazabicyclo[23.3.0]octacosan-3-yl]-3-phenylpropanamide?

The canonical SMILES for (2S)-2-acetamido-N-[(3S,10S,13R,16S,19S,22S,25S)-10-[3-(diaminomethylideneamino)propyl]-13,16,19-trimethyl-22-(2-methylpropyl)-2,9,12,15,18,21,24-heptaoxo-1,8,11,14,17,20,23-heptazabicyclo[23.3.0]octacosan-3-yl]-3-phenylpropanamide is CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C1=O.

What is the InChIKey of (2S)-2-acetamido-N-[(3S,10S,13R,16S,19S,22S,25S)-10-[3-(diaminomethylideneamino)propyl]-13,16,19-trimethyl-22-(2-methylpropyl)-2,9,12,15,18,21,24-heptaoxo-1,8,11,14,17,20,23-heptazabicyclo[23.3.0]octacosan-3-yl]-3-phenylpropanamide?

The InChIKey is YLMCIBULSZMTLV-XVSJJFNZSA-N. The full InChI is InChI=1S/C43H68N12O9/c1-24(2)22-32-39(61)50-26(4)36(58)48-25(3)35(57)49-27(5)37(59)52-30(17-12-20-47-43(44)45)38(60)46-19-11-10-16-31(42(64)55-21-13-18-34(55)41(63)54-32)53-40(62)33(51-28(6)56)23-29-14-8-7-9-15-29/h7-9,14-15,24-27,30-34H,10-13,16-23H2,1-6H3,(H,46,60)(H,48,58)(H,49,57)(H,50,61)(H,51,56)(H,52,59)(H,53,62)(H,54,63)(H4,44,45,47)/t25-,26-,27+,30-,31-,32-,33-,34-/m0/s1.

What are the key properties of (2S)-2-acetamido-N-[(3S,10S,13R,16S,19S,22S,25S)-10-[3-(diaminomethylideneamino)propyl]-13,16,19-trimethyl-22-(2-methylpropyl)-2,9,12,15,18,21,24-heptaoxo-1,8,11,14,17,20,23-heptazabicyclo[23.3.0]octacosan-3-yl]-3-phenylpropanamide?

(2S)-2-acetamido-N-[(3S,10S,13R,16S,19S,22S,25S)-10-[3-(diaminomethylideneamino)propyl]-13,16,19-trimethyl-22-(2-methylpropyl)-2,9,12,15,18,21,24-heptaoxo-1,8,11,14,17,20,23-heptazabicyclo[23.3.0]octacosan-3-yl]-3-phenylpropanamide has a molecular weight of 897.09 g/mol, XLogP of -1.91, 11 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-acetamido-N-[(3S,10S,13R,16S,19S,22S,25S)-10-[3-(diaminomethylideneamino)propyl]-13,16,19-trimethyl-22-(2-methylpropyl)-2,9,12,15,18,21,24-heptaoxo-1,8,11,14,17,20,23-heptazabicyclo[23.3.0]octacosan-3-yl]-3-phenylpropanamide is sourced from PubChem (CID 166631567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).