(2S,5R,8S,11S,14S,23S)-23-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-benzyl-2-[3-(carbamoylamino)propyl]-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,20,24-hexaoxo-1,4,7,10,13,19-hexazacyclotetracosane-14-carboxamide

C51H76N18O10 — CID 137409763

About (2S,5R,8S,11S,14S,23S)-23-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-benzyl-2-[3-(carbamoylamino)propyl]-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,20,24-hexaoxo-1,4,7,10,13,19-hexazacyclotetracosane-14-carboxamide

(2S,5R,8S,11S,14S,23S)-23-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-benzyl-2-[3-(carbamoylamino)propyl]-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,20,24-hexaoxo-1,4,7,10,13,19-hexazacyclotetracosane-14-carboxamide (PubChem CID 137409763) has the molecular formula C51H76N18O10 and a molecular weight of 1101.28 g/mol. Its IUPAC name is (2S,5R,8S,11S,14S,23S)-23-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-benzyl-2-[3-(carbamoylamino)propyl]-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,20,24-hexaoxo-1,4,7,10,13,19-hexazacyclotetracosane-14-carboxamide.

Molecular Properties

• Compound Name: (2S,5R,8S,11S,14S,23S)-23-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-benzyl-2-[3-(carbamoylamino)propyl]-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,20,24-hexaoxo-1,4,7,10,13,19-hexazacyclotetracosane-14-carboxamide
• PubChem CID: 137409763
• Molecular Formula: C51H76N18O10
• Molecular Weight: 1101.28 g/mol
• Exact Mass: 1100.60
• IUPAC Name: (2S,5R,8S,11S,14S,23S)-23-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-benzyl-2-[3-(carbamoylamino)propyl]-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,20,24-hexaoxo-1,4,7,10,13,19-hexazacyclotetracosane-14-carboxamide
• SMILES: CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=O)NC1=O
• InChI: InChI=1S/C51H76N18O10/c1-29(70)63-35(17-9-23-59-49(53)54)43(73)67-38-20-21-41(71)58-22-8-7-16-34(42(52)72)64-48(78)40(27-31-28-62-33-15-6-5-14-32(31)33)69-45(75)37(18-10-24-60-50(55)56)66-47(77)39(26-30-12-3-2-4-13-30)68-44(74)36(65-46(38)76)19-11-25-61-51(57)79/h2-6,12-15,28,34-40,62H,7-11,16-27H2,1H3,(H2,52,72)(H,58,71)(H,63,70)(H,64,78)(H,65,76)(H,66,77)(H,67,73)(H,68,74)(H,69,75)(H4,53,54,59)(H4,55,56,60)(H3,57,61,79)/t34-,35-,36-,37-,38-,39+,40-/m0/s1
• InChIKey: JHJXIBYNBXOFRG-OVROWHCOSA-N
• XLogP: -3.51
• TPSA: 475.60 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1101.28
LogP ≤ 5	-3.51
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	12

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,5R,8S,11S,14S,23S)-23-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-benzyl-2-[3-(carbamoylamino)propyl]-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,20,24-hexaoxo-1,4,7,10,13,19-hexazacyclotetracosane-14-carboxamide?

The IUPAC name of (2S,5R,8S,11S,14S,23S)-23-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-benzyl-2-[3-(carbamoylamino)propyl]-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,20,24-hexaoxo-1,4,7,10,13,19-hexazacyclotetracosane-14-carboxamide (CID 137409763) is (2S,5R,8S,11S,14S,23S)-23-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-benzyl-2-[3-(carbamoylamino)propyl]-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,20,24-hexaoxo-1,4,7,10,13,19-hexazacyclotetracosane-14-carboxamide.

What is the SMILES notation for (2S,5R,8S,11S,14S,23S)-23-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-benzyl-2-[3-(carbamoylamino)propyl]-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,20,24-hexaoxo-1,4,7,10,13,19-hexazacyclotetracosane-14-carboxamide?

The canonical SMILES for (2S,5R,8S,11S,14S,23S)-23-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-benzyl-2-[3-(carbamoylamino)propyl]-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,20,24-hexaoxo-1,4,7,10,13,19-hexazacyclotetracosane-14-carboxamide is CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=O)NC1=O.

What is the InChIKey of (2S,5R,8S,11S,14S,23S)-23-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-benzyl-2-[3-(carbamoylamino)propyl]-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,20,24-hexaoxo-1,4,7,10,13,19-hexazacyclotetracosane-14-carboxamide?

The InChIKey is JHJXIBYNBXOFRG-OVROWHCOSA-N. The full InChI is InChI=1S/C51H76N18O10/c1-29(70)63-35(17-9-23-59-49(53)54)43(73)67-38-20-21-41(71)58-22-8-7-16-34(42(52)72)64-48(78)40(27-31-28-62-33-15-6-5-14-32(31)33)69-45(75)37(18-10-24-60-50(55)56)66-47(77)39(26-30-12-3-2-4-13-30)68-44(74)36(65-46(38)76)19-11-25-61-51(57)79/h2-6,12-15,28,34-40,62H,7-11,16-27H2,1H3,(H2,52,72)(H,58,71)(H,63,70)(H,64,78)(H,65,76)(H,66,77)(H,67,73)(H,68,74)(H,69,75)(H4,53,54,59)(H4,55,56,60)(H3,57,61,79)/t34-,35-,36-,37-,38-,39+,40-/m0/s1.

What are the key properties of (2S,5R,8S,11S,14S,23S)-23-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-benzyl-2-[3-(carbamoylamino)propyl]-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,20,24-hexaoxo-1,4,7,10,13,19-hexazacyclotetracosane-14-carboxamide?

(2S,5R,8S,11S,14S,23S)-23-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-benzyl-2-[3-(carbamoylamino)propyl]-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,20,24-hexaoxo-1,4,7,10,13,19-hexazacyclotetracosane-14-carboxamide has a molecular weight of 1101.28 g/mol, XLogP of -3.51, 20 rotatable bonds, 16 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,8S,11S,14S,23S)-23-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-benzyl-2-[3-(carbamoylamino)propyl]-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,20,24-hexaoxo-1,4,7,10,13,19-hexazacyclotetracosane-14-carboxamide is sourced from PubChem (CID 137409763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).