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

C56H74N16O9 — CID 159958901

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

(3S,6S,14S,17R,20R,23R)-6-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-20-[3-(diaminomethylideneamino)propyl]-3-(1H-imidazol-5-ylmethyl)-17-(1H-indol-3-ylmethyl)-23-(naphthalen-1-ylmethyl)-2,5,8,16,19,22-hexaoxo-1,4,9,15-tetrazacyclotricosane-14-carboxamide (PubChem CID 159958901) has the molecular formula C56H74N16O9 and a molecular weight of 1115.31 g/mol. Its IUPAC name is (3S,6S,14S,17R,20R,23R)-6-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-20-[3-(diaminomethylideneamino)propyl]-3-(1H-imidazol-5-ylmethyl)-17-(1H-indol-3-ylmethyl)-23-(naphthalen-1-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-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-20-[3-(diaminomethylideneamino)propyl]-3-(1H-imidazol-5-ylmethyl)-17-(1H-indol-3-ylmethyl)-23-(naphthalen-1-ylmethyl)-2,5,8,16,19,22-hexaoxo-1,4,9,15-tetrazacyclotricosane-14-carboxamide
• PubChem CID: 159958901
• Molecular Formula: C56H74N16O9
• Molecular Weight: 1115.31 g/mol
• Exact Mass: 1114.58
• IUPAC Name: (3S,6S,14S,17R,20R,23R)-6-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-20-[3-(diaminomethylideneamino)propyl]-3-(1H-imidazol-5-ylmethyl)-17-(1H-indol-3-ylmethyl)-23-(naphthalen-1-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](Cc2cccc3ccccc23)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
• InChI: InChI=1S/C56H74N16O9/c1-32(73)68-43(19-10-22-65-56(60)61)52(79)72-46-28-49(76)63-20-7-6-18-42(50(57)77)69-51(78)36(23-37-29-66-41-17-5-4-16-40(37)41)26-47(74)35(14-9-21-64-55(58)59)25-48(75)44(24-34-13-8-12-33-11-2-3-15-39(33)34)70-53(80)45(71-54(46)81)27-38-30-62-31-67-38/h2-5,8,11-13,15-17,29-31,35-36,42-46,66H,6-7,9-10,14,18-28H2,1H3,(H2,57,77)(H,62,67)(H,63,76)(H,68,73)(H,69,78)(H,70,80)(H,71,81)(H,72,79)(H4,58,59,64)(H4,60,61,65)/t35-,36-,42+,43+,44-,45+,46+/m1/s1
• InChIKey: ODBKABMSRRDMMD-MNIFYROVSA-N
• XLogP: -0.05
• TPSA: 425.10 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1115.31
LogP ≤ 5	-0.05
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-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-20-[3-(diaminomethylideneamino)propyl]-3-(1H-imidazol-5-ylmethyl)-17-(1H-indol-3-ylmethyl)-23-(naphthalen-1-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-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-20-[3-(diaminomethylideneamino)propyl]-3-(1H-imidazol-5-ylmethyl)-17-(1H-indol-3-ylmethyl)-23-(naphthalen-1-ylmethyl)-2,5,8,16,19,22-hexaoxo-1,4,9,15-tetrazacyclotricosane-14-carboxamide (CID 159958901) is (3S,6S,14S,17R,20R,23R)-6-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-20-[3-(diaminomethylideneamino)propyl]-3-(1H-imidazol-5-ylmethyl)-17-(1H-indol-3-ylmethyl)-23-(naphthalen-1-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-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-20-[3-(diaminomethylideneamino)propyl]-3-(1H-imidazol-5-ylmethyl)-17-(1H-indol-3-ylmethyl)-23-(naphthalen-1-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-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-20-[3-(diaminomethylideneamino)propyl]-3-(1H-imidazol-5-ylmethyl)-17-(1H-indol-3-ylmethyl)-23-(naphthalen-1-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](Cc2cccc3ccccc23)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O.

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

The InChIKey is ODBKABMSRRDMMD-MNIFYROVSA-N. The full InChI is InChI=1S/C56H74N16O9/c1-32(73)68-43(19-10-22-65-56(60)61)52(79)72-46-28-49(76)63-20-7-6-18-42(50(57)77)69-51(78)36(23-37-29-66-41-17-5-4-16-40(37)41)26-47(74)35(14-9-21-64-55(58)59)25-48(75)44(24-34-13-8-12-33-11-2-3-15-39(33)34)70-53(80)45(71-54(46)81)27-38-30-62-31-67-38/h2-5,8,11-13,15-17,29-31,35-36,42-46,66H,6-7,9-10,14,18-28H2,1H3,(H2,57,77)(H,62,67)(H,63,76)(H,68,73)(H,69,78)(H,70,80)(H,71,81)(H,72,79)(H4,58,59,64)(H4,60,61,65)/t35-,36-,42+,43+,44-,45+,46+/m1/s1.

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

(3S,6S,14S,17R,20R,23R)-6-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-20-[3-(diaminomethylideneamino)propyl]-3-(1H-imidazol-5-ylmethyl)-17-(1H-indol-3-ylmethyl)-23-(naphthalen-1-ylmethyl)-2,5,8,16,19,22-hexaoxo-1,4,9,15-tetrazacyclotricosane-14-carboxamide has a molecular weight of 1115.31 g/mol, XLogP of -0.05, 18 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-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-20-[3-(diaminomethylideneamino)propyl]-3-(1H-imidazol-5-ylmethyl)-17-(1H-indol-3-ylmethyl)-23-(naphthalen-1-ylmethyl)-2,5,8,16,19,22-hexaoxo-1,4,9,15-tetrazacyclotricosane-14-carboxamide is sourced from PubChem (CID 159958901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).