(2S)-1-[(2S)-1-[(3S,6S,9S,12R,15S,18S)-18-acetamido-12-benzyl-9-[3-(diaminomethylideneamino)propyl]-15-(1H-imidazol-5-ylmethyl)-6-(1H-indol-3-ylmethyl)-5,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

C51H66N16O10 — CID 89368413

About (2S)-1-[(2S)-1-[(3S,6S,9S,12R,15S,18S)-18-acetamido-12-benzyl-9-[3-(diaminomethylideneamino)propyl]-15-(1H-imidazol-5-ylmethyl)-6-(1H-indol-3-ylmethyl)-5,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-1-[(3S,6S,9S,12R,15S,18S)-18-acetamido-12-benzyl-9-[3-(diaminomethylideneamino)propyl]-15-(1H-imidazol-5-ylmethyl)-6-(1H-indol-3-ylmethyl)-5,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 89368413) has the molecular formula C51H66N16O10 and a molecular weight of 1063.19 g/mol. Its IUPAC name is (2S)-1-[(2S)-1-[(3S,6S,9S,12R,15S,18S)-18-acetamido-12-benzyl-9-[3-(diaminomethylideneamino)propyl]-15-(1H-imidazol-5-ylmethyl)-6-(1H-indol-3-ylmethyl)-5,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-1-[(3S,6S,9S,12R,15S,18S)-18-acetamido-12-benzyl-9-[3-(diaminomethylideneamino)propyl]-15-(1H-imidazol-5-ylmethyl)-6-(1H-indol-3-ylmethyl)-5,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
• PubChem CID: 89368413
• Molecular Formula: C51H66N16O10
• Molecular Weight: 1063.19 g/mol
• Exact Mass: 1062.51
• IUPAC Name: (2S)-1-[(2S)-1-[(3S,6S,9S,12R,15S,18S)-18-acetamido-12-benzyl-9-[3-(diaminomethylideneamino)propyl]-15-(1H-imidazol-5-ylmethyl)-6-(1H-indol-3-ylmethyl)-5,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
• SMILES: CC(=O)N[C@H]1CC(=O)NC[C@@H](C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(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](Cc2cnc[nH]2)NC1=O
• InChI: InChI=1S/C51H66N16O10/c1-28(68)60-38-23-42(69)58-26-39(49(76)67-19-9-16-41(67)50(77)66-18-8-15-40(66)43(52)70)65-46(73)36(21-30-24-57-33-13-6-5-12-32(30)33)63-44(71)34(14-7-17-56-51(53)54)61-45(72)35(20-29-10-3-2-4-11-29)62-47(74)37(64-48(38)75)22-31-25-55-27-59-31/h2-6,10-13,24-25,27,34-41,57H,7-9,14-23,26H2,1H3,(H2,52,70)(H,55,59)(H,58,69)(H,60,68)(H,61,72)(H,62,74)(H,63,71)(H,64,75)(H,65,73)(H4,53,54,56)/t34-,35+,36-,37-,38-,39-,40-,41-/m0/s1
• InChIKey: AMEIMRCDMDJUOQ-IOJQTMTNSA-N
• XLogP: -3.11
• TPSA: 396.28 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1063.19
LogP ≤ 5	-3.11
H-Bond Donors ≤ 5	12
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)-1-[(2S)-1-[(3S,6S,9S,12R,15S,18S)-18-acetamido-12-benzyl-9-[3-(diaminomethylideneamino)propyl]-15-(1H-imidazol-5-ylmethyl)-6-(1H-indol-3-ylmethyl)-5,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-1-[(3S,6S,9S,12R,15S,18S)-18-acetamido-12-benzyl-9-[3-(diaminomethylideneamino)propyl]-15-(1H-imidazol-5-ylmethyl)-6-(1H-indol-3-ylmethyl)-5,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (CID 89368413) is (2S)-1-[(2S)-1-[(3S,6S,9S,12R,15S,18S)-18-acetamido-12-benzyl-9-[3-(diaminomethylideneamino)propyl]-15-(1H-imidazol-5-ylmethyl)-6-(1H-indol-3-ylmethyl)-5,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-1-[(3S,6S,9S,12R,15S,18S)-18-acetamido-12-benzyl-9-[3-(diaminomethylideneamino)propyl]-15-(1H-imidazol-5-ylmethyl)-6-(1H-indol-3-ylmethyl)-5,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-1-[(3S,6S,9S,12R,15S,18S)-18-acetamido-12-benzyl-9-[3-(diaminomethylideneamino)propyl]-15-(1H-imidazol-5-ylmethyl)-6-(1H-indol-3-ylmethyl)-5,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is CC(=O)N[C@H]1CC(=O)NC[C@@H](C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(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](Cc2cnc[nH]2)NC1=O.

What is the InChIKey of (2S)-1-[(2S)-1-[(3S,6S,9S,12R,15S,18S)-18-acetamido-12-benzyl-9-[3-(diaminomethylideneamino)propyl]-15-(1H-imidazol-5-ylmethyl)-6-(1H-indol-3-ylmethyl)-5,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?

The InChIKey is AMEIMRCDMDJUOQ-IOJQTMTNSA-N. The full InChI is InChI=1S/C51H66N16O10/c1-28(68)60-38-23-42(69)58-26-39(49(76)67-19-9-16-41(67)50(77)66-18-8-15-40(66)43(52)70)65-46(73)36(21-30-24-57-33-13-6-5-12-32(30)33)63-44(71)34(14-7-17-56-51(53)54)61-45(72)35(20-29-10-3-2-4-11-29)62-47(74)37(64-48(38)75)22-31-25-55-27-59-31/h2-6,10-13,24-25,27,34-41,57H,7-9,14-23,26H2,1H3,(H2,52,70)(H,55,59)(H,58,69)(H,60,68)(H,61,72)(H,62,74)(H,63,71)(H,64,75)(H,65,73)(H4,53,54,56)/t34-,35+,36-,37-,38-,39-,40-,41-/m0/s1.

What are the key properties of (2S)-1-[(2S)-1-[(3S,6S,9S,12R,15S,18S)-18-acetamido-12-benzyl-9-[3-(diaminomethylideneamino)propyl]-15-(1H-imidazol-5-ylmethyl)-6-(1H-indol-3-ylmethyl)-5,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-1-[(3S,6S,9S,12R,15S,18S)-18-acetamido-12-benzyl-9-[3-(diaminomethylideneamino)propyl]-15-(1H-imidazol-5-ylmethyl)-6-(1H-indol-3-ylmethyl)-5,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 1063.19 g/mol, XLogP of -3.11, 14 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-1-[(3S,6S,9S,12R,15S,18S)-18-acetamido-12-benzyl-9-[3-(diaminomethylideneamino)propyl]-15-(1H-imidazol-5-ylmethyl)-6-(1H-indol-3-ylmethyl)-5,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 89368413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).