(3S,6S,14S,17R,20R,23R)-6-[[(2R)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(3-amino-3-oxopropyl)-23-[(2-chlorophenyl)methyl]-20-[3-(diaminomethylideneamino)propyl]-17-(1H-indol-3-ylmethyl)-2,5,8,16,19,22-hexaoxo-1,4,9,15-tetrazacyclotricosane-14-carboxamide

C51H72ClN15O10 — CID 59612199

About (3S,6S,14S,17R,20R,23R)-6-[[(2R)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(3-amino-3-oxopropyl)-23-[(2-chlorophenyl)methyl]-20-[3-(diaminomethylideneamino)propyl]-17-(1H-indol-3-ylmethyl)-2,5,8,16,19,22-hexaoxo-1,4,9,15-tetrazacyclotricosane-14-carboxamide

(3S,6S,14S,17R,20R,23R)-6-[[(2R)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(3-amino-3-oxopropyl)-23-[(2-chlorophenyl)methyl]-20-[3-(diaminomethylideneamino)propyl]-17-(1H-indol-3-ylmethyl)-2,5,8,16,19,22-hexaoxo-1,4,9,15-tetrazacyclotricosane-14-carboxamide (PubChem CID 59612199) has the molecular formula C51H72ClN15O10 and a molecular weight of 1090.68 g/mol. Its IUPAC name is (3S,6S,14S,17R,20R,23R)-6-[[(2R)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(3-amino-3-oxopropyl)-23-[(2-chlorophenyl)methyl]-20-[3-(diaminomethylideneamino)propyl]-17-(1H-indol-3-ylmethyl)-2,5,8,16,19,22-hexaoxo-1,4,9,15-tetrazacyclotricosane-14-carboxamide.

Molecular Properties

• Compound Name: (3S,6S,14S,17R,20R,23R)-6-[[(2R)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(3-amino-3-oxopropyl)-23-[(2-chlorophenyl)methyl]-20-[3-(diaminomethylideneamino)propyl]-17-(1H-indol-3-ylmethyl)-2,5,8,16,19,22-hexaoxo-1,4,9,15-tetrazacyclotricosane-14-carboxamide
• PubChem CID: 59612199
• Molecular Formula: C51H72ClN15O10
• Molecular Weight: 1090.68 g/mol
• Exact Mass: 1089.53
• IUPAC Name: (3S,6S,14S,17R,20R,23R)-6-[[(2R)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(3-amino-3-oxopropyl)-23-[(2-chlorophenyl)methyl]-20-[3-(diaminomethylideneamino)propyl]-17-(1H-indol-3-ylmethyl)-2,5,8,16,19,22-hexaoxo-1,4,9,15-tetrazacyclotricosane-14-carboxamide
• SMILES: CC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)CC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@@H](Cc2ccccc2Cl)NC(=O)[C@H](CCC(N)=O)NC1=O
• InChI: InChI=1S/C51H72ClN15O10/c1-28(68)63-37(16-9-21-61-51(57)58)47(75)67-40-26-44(72)59-19-7-6-15-36(45(54)73)64-46(74)31(22-32-27-62-35-14-5-3-12-33(32)35)25-41(69)30(11-8-20-60-50(55)56)24-42(70)39(23-29-10-2-4-13-34(29)52)66-48(76)38(65-49(40)77)17-18-43(53)71/h2-5,10,12-14,27,30-31,36-40,62H,6-9,11,15-26H2,1H3,(H2,53,71)(H2,54,73)(H,59,72)(H,63,68)(H,64,74)(H,65,77)(H,66,76)(H,67,75)(H4,55,56,60)(H4,57,58,61)/t30-,31-,36+,37-,38+,39-,40+/m1/s1
• InChIKey: IAEYYZIAMGAPLD-UFRIISDOSA-N
• XLogP: -1.25
• TPSA: 439.51 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1090.68
LogP ≤ 5	-1.25
H-Bond Donors ≤ 5	13
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 (3S,6S,14S,17R,20R,23R)-6-[[(2R)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(3-amino-3-oxopropyl)-23-[(2-chlorophenyl)methyl]-20-[3-(diaminomethylideneamino)propyl]-17-(1H-indol-3-ylmethyl)-2,5,8,16,19,22-hexaoxo-1,4,9,15-tetrazacyclotricosane-14-carboxamide?

The IUPAC name of (3S,6S,14S,17R,20R,23R)-6-[[(2R)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(3-amino-3-oxopropyl)-23-[(2-chlorophenyl)methyl]-20-[3-(diaminomethylideneamino)propyl]-17-(1H-indol-3-ylmethyl)-2,5,8,16,19,22-hexaoxo-1,4,9,15-tetrazacyclotricosane-14-carboxamide (CID 59612199) is (3S,6S,14S,17R,20R,23R)-6-[[(2R)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(3-amino-3-oxopropyl)-23-[(2-chlorophenyl)methyl]-20-[3-(diaminomethylideneamino)propyl]-17-(1H-indol-3-ylmethyl)-2,5,8,16,19,22-hexaoxo-1,4,9,15-tetrazacyclotricosane-14-carboxamide.

What is the SMILES notation for (3S,6S,14S,17R,20R,23R)-6-[[(2R)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(3-amino-3-oxopropyl)-23-[(2-chlorophenyl)methyl]-20-[3-(diaminomethylideneamino)propyl]-17-(1H-indol-3-ylmethyl)-2,5,8,16,19,22-hexaoxo-1,4,9,15-tetrazacyclotricosane-14-carboxamide?

The canonical SMILES for (3S,6S,14S,17R,20R,23R)-6-[[(2R)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(3-amino-3-oxopropyl)-23-[(2-chlorophenyl)methyl]-20-[3-(diaminomethylideneamino)propyl]-17-(1H-indol-3-ylmethyl)-2,5,8,16,19,22-hexaoxo-1,4,9,15-tetrazacyclotricosane-14-carboxamide is CC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)CC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@@H](Cc2ccccc2Cl)NC(=O)[C@H](CCC(N)=O)NC1=O.

What is the InChIKey of (3S,6S,14S,17R,20R,23R)-6-[[(2R)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(3-amino-3-oxopropyl)-23-[(2-chlorophenyl)methyl]-20-[3-(diaminomethylideneamino)propyl]-17-(1H-indol-3-ylmethyl)-2,5,8,16,19,22-hexaoxo-1,4,9,15-tetrazacyclotricosane-14-carboxamide?

The InChIKey is IAEYYZIAMGAPLD-UFRIISDOSA-N. The full InChI is InChI=1S/C51H72ClN15O10/c1-28(68)63-37(16-9-21-61-51(57)58)47(75)67-40-26-44(72)59-19-7-6-15-36(45(54)73)64-46(74)31(22-32-27-62-35-14-5-3-12-33(32)35)25-41(69)30(11-8-20-60-50(55)56)24-42(70)39(23-29-10-2-4-13-34(29)52)66-48(76)38(65-49(40)77)17-18-43(53)71/h2-5,10,12-14,27,30-31,36-40,62H,6-9,11,15-26H2,1H3,(H2,53,71)(H2,54,73)(H,59,72)(H,63,68)(H,64,74)(H,65,77)(H,66,76)(H,67,75)(H4,55,56,60)(H4,57,58,61)/t30-,31-,36+,37-,38+,39-,40+/m1/s1.

What are the key properties of (3S,6S,14S,17R,20R,23R)-6-[[(2R)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(3-amino-3-oxopropyl)-23-[(2-chlorophenyl)methyl]-20-[3-(diaminomethylideneamino)propyl]-17-(1H-indol-3-ylmethyl)-2,5,8,16,19,22-hexaoxo-1,4,9,15-tetrazacyclotricosane-14-carboxamide?

(3S,6S,14S,17R,20R,23R)-6-[[(2R)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(3-amino-3-oxopropyl)-23-[(2-chlorophenyl)methyl]-20-[3-(diaminomethylideneamino)propyl]-17-(1H-indol-3-ylmethyl)-2,5,8,16,19,22-hexaoxo-1,4,9,15-tetrazacyclotricosane-14-carboxamide has a molecular weight of 1090.68 g/mol, XLogP of -1.25, 19 rotatable bonds, 13 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,14S,17R,20R,23R)-6-[[(2R)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(3-amino-3-oxopropyl)-23-[(2-chlorophenyl)methyl]-20-[3-(diaminomethylideneamino)propyl]-17-(1H-indol-3-ylmethyl)-2,5,8,16,19,22-hexaoxo-1,4,9,15-tetrazacyclotricosane-14-carboxamide is sourced from PubChem (CID 59612199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).