(5R,8S,11S,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-[(3-chlorophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-2-[(1R)-1-hydroxyethyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide

C48H69ClN16O10 — CID 88563139

About (5R,8S,11S,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-[(3-chlorophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-2-[(1R)-1-hydroxyethyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide

(5R,8S,11S,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-[(3-chlorophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-2-[(1R)-1-hydroxyethyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide (PubChem CID 88563139) has the molecular formula C48H69ClN16O10 and a molecular weight of 1065.63 g/mol. Its IUPAC name is (5R,8S,11S,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-[(3-chlorophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-2-[(1R)-1-hydroxyethyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide.

Molecular Properties

• Compound Name: (5R,8S,11S,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-[(3-chlorophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-2-[(1R)-1-hydroxyethyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide
• PubChem CID: 88563139
• Molecular Formula: C48H69ClN16O10
• Molecular Weight: 1065.63 g/mol
• Exact Mass: 1064.51
• IUPAC Name: (5R,8S,11S,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-[(3-chlorophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-2-[(1R)-1-hydroxyethyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide
• SMILES: CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CCC(=O)NCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2cccc(Cl)c2)NC(=O)C([C@@H](C)O)NC1=O
• InChI: InChI=1S/C48H69ClN16O10/c1-25(66)39-46(75)64-36(22-27-9-5-10-29(49)21-27)44(73)61-34(15-8-20-57-48(53)54)42(71)63-37(23-28-24-58-31-12-4-3-11-30(28)31)45(74)60-32(40(50)69)13-6-18-55-38(68)17-16-35(43(72)65-39)62-41(70)33(59-26(2)67)14-7-19-56-47(51)52/h3-5,9-12,21,24-25,32-37,39,58,66H,6-8,13-20,22-23H2,1-2H3,(H2,50,69)(H,55,68)(H,59,67)(H,60,74)(H,61,73)(H,62,70)(H,63,71)(H,64,75)(H,65,72)(H4,51,52,56)(H4,53,54,57)/t25-,32+,33+,34+,35+,36-,37+,39?/m1/s1
• InChIKey: AWKJUBFDTQDCHX-WBYYIFAZSA-N
• XLogP: -3.32
• TPSA: 440.71 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1065.63
LogP ≤ 5	-3.32
H-Bond Donors ≤ 5	15
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 (5R,8S,11S,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-[(3-chlorophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-2-[(1R)-1-hydroxyethyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide?

The IUPAC name of (5R,8S,11S,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-[(3-chlorophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-2-[(1R)-1-hydroxyethyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide (CID 88563139) is (5R,8S,11S,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-[(3-chlorophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-2-[(1R)-1-hydroxyethyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide.

What is the SMILES notation for (5R,8S,11S,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-[(3-chlorophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-2-[(1R)-1-hydroxyethyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide?

The canonical SMILES for (5R,8S,11S,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-[(3-chlorophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-2-[(1R)-1-hydroxyethyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide is CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CCC(=O)NCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2cccc(Cl)c2)NC(=O)C([C@@H](C)O)NC1=O.

What is the InChIKey of (5R,8S,11S,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-[(3-chlorophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-2-[(1R)-1-hydroxyethyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide?

The InChIKey is AWKJUBFDTQDCHX-WBYYIFAZSA-N. The full InChI is InChI=1S/C48H69ClN16O10/c1-25(66)39-46(75)64-36(22-27-9-5-10-29(49)21-27)44(73)61-34(15-8-20-57-48(53)54)42(71)63-37(23-28-24-58-31-12-4-3-11-30(28)31)45(74)60-32(40(50)69)13-6-18-55-38(68)17-16-35(43(72)65-39)62-41(70)33(59-26(2)67)14-7-19-56-47(51)52/h3-5,9-12,21,24-25,32-37,39,58,66H,6-8,13-20,22-23H2,1-2H3,(H2,50,69)(H,55,68)(H,59,67)(H,60,74)(H,61,73)(H,62,70)(H,63,71)(H,64,75)(H,65,72)(H4,51,52,56)(H4,53,54,57)/t25-,32+,33+,34+,35+,36-,37+,39?/m1/s1.

What are the key properties of (5R,8S,11S,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-[(3-chlorophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-2-[(1R)-1-hydroxyethyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide?

(5R,8S,11S,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-[(3-chlorophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-2-[(1R)-1-hydroxyethyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide has a molecular weight of 1065.63 g/mol, XLogP of -3.32, 17 rotatable bonds, 15 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,8S,11S,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-[(3-chlorophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-2-[(1R)-1-hydroxyethyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide is sourced from PubChem (CID 88563139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).