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

C54H72ClN17O10 — CID 88997400

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

(2S,5R,8S,11S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-[(3-carbamoylphenyl)methyl]-5-[(2-chlorophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide (PubChem CID 88997400) has the molecular formula C54H72ClN17O10 and a molecular weight of 1154.73 g/mol. Its IUPAC name is (2S,5R,8S,11S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-[(3-carbamoylphenyl)methyl]-5-[(2-chlorophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-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: (2S,5R,8S,11S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-[(3-carbamoylphenyl)methyl]-5-[(2-chlorophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide
• PubChem CID: 88997400
• Molecular Formula: C54H72ClN17O10
• Molecular Weight: 1154.73 g/mol
• Exact Mass: 1153.53
• IUPAC Name: (2S,5R,8S,11S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-[(3-carbamoylphenyl)methyl]-5-[(2-chlorophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-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)NCCCC(C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2Cl)NC(=O)[C@H](Cc2cccc(C(N)=O)c2)NC1=O
• InChI: InChI=1S/C54H72ClN17O10/c1-29(73)66-38(17-8-22-63-53(58)59)47(77)69-40-19-20-44(74)62-21-7-16-37(46(57)76)67-51(81)43(27-33-28-65-36-15-5-3-13-34(33)36)71-48(78)39(18-9-23-64-54(60)61)68-52(82)42(26-31-11-2-4-14-35(31)55)72-50(80)41(70-49(40)79)25-30-10-6-12-32(24-30)45(56)75/h2-6,10-15,24,28,37-43,65H,7-9,16-23,25-27H2,1H3,(H2,56,75)(H2,57,76)(H,62,74)(H,66,73)(H,67,81)(H,68,82)(H,69,77)(H,70,79)(H,71,78)(H,72,80)(H4,58,59,63)(H4,60,61,64)/t37?,38-,39-,40-,41-,42+,43-/m0/s1
• InChIKey: ISVIJWUBKQJSNC-HUAVJEMRSA-N
• XLogP: -2.36
• TPSA: 463.57 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1154.73
LogP ≤ 5	-2.36
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 (2S,5R,8S,11S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-[(3-carbamoylphenyl)methyl]-5-[(2-chlorophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-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 (2S,5R,8S,11S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-[(3-carbamoylphenyl)methyl]-5-[(2-chlorophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide (CID 88997400) is (2S,5R,8S,11S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-[(3-carbamoylphenyl)methyl]-5-[(2-chlorophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-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 (2S,5R,8S,11S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-[(3-carbamoylphenyl)methyl]-5-[(2-chlorophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-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 (2S,5R,8S,11S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-[(3-carbamoylphenyl)methyl]-5-[(2-chlorophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-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)NCCCC(C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2Cl)NC(=O)[C@H](Cc2cccc(C(N)=O)c2)NC1=O.

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

The InChIKey is ISVIJWUBKQJSNC-HUAVJEMRSA-N. The full InChI is InChI=1S/C54H72ClN17O10/c1-29(73)66-38(17-8-22-63-53(58)59)47(77)69-40-19-20-44(74)62-21-7-16-37(46(57)76)67-51(81)43(27-33-28-65-36-15-5-3-13-34(33)36)71-48(78)39(18-9-23-64-54(60)61)68-52(82)42(26-31-11-2-4-14-35(31)55)72-50(80)41(70-49(40)79)25-30-10-6-12-32(24-30)45(56)75/h2-6,10-15,24,28,37-43,65H,7-9,16-23,25-27H2,1H3,(H2,56,75)(H2,57,76)(H,62,74)(H,66,73)(H,67,81)(H,68,82)(H,69,77)(H,70,79)(H,71,78)(H,72,80)(H4,58,59,63)(H4,60,61,64)/t37?,38-,39-,40-,41-,42+,43-/m0/s1.

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

(2S,5R,8S,11S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-[(3-carbamoylphenyl)methyl]-5-[(2-chlorophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-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 1154.73 g/mol, XLogP of -2.36, 19 rotatable bonds, 15 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,8S,11S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-[(3-carbamoylphenyl)methyl]-5-[(2-chlorophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-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 88997400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).