(4R,10S,13R,16S,19R,22R)-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-22-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-19-methyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide

C49H63N15O9S2 — CID 130410776

About (4R,10S,13R,16S,19R,22R)-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-22-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-19-methyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide

(4R,10S,13R,16S,19R,22R)-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-22-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-19-methyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide (PubChem CID 130410776) has the molecular formula C49H63N15O9S2 and a molecular weight of 1070.27 g/mol. Its IUPAC name is (4R,10S,13R,16S,19R,22R)-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-22-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-19-methyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide.

Molecular Properties

• Compound Name: (4R,10S,13R,16S,19R,22R)-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-22-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-19-methyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide
• PubChem CID: 130410776
• Molecular Formula: C49H63N15O9S2
• Molecular Weight: 1070.27 g/mol
• Exact Mass: 1069.44
• IUPAC Name: (4R,10S,13R,16S,19R,22R)-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-22-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-19-methyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide
• SMILES: C[C@H]1NC(=O)[C@@H](N2C(=O)NC3(CCCCC3)C2=O)CSSC[C@@H](C(N)=O)NC(=O)C(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/C49H63N15O9S2/c1-27-40(66)59-36(21-30-23-53-26-56-30)44(70)60-34(19-28-11-4-2-5-12-28)42(68)58-33(15-10-18-54-47(51)52)41(67)61-35(20-29-22-55-32-14-7-6-13-31(29)32)43(69)62-37(39(50)65)24-74-75-25-38(45(71)57-27)64-46(72)49(63-48(64)73)16-8-3-9-17-49/h2,4-7,11-14,22-23,26-27,33-38,55H,3,8-10,15-21,24-25H2,1H3,(H2,50,65)(H,53,56)(H,57,71)(H,58,68)(H,59,66)(H,60,70)(H,61,67)(H,62,69)(H,63,73)(H4,51,52,54)/t27-,33+,34-,35?,36+,37+,38+/m1/s1
• InChIKey: VJHORECBNDSILB-ZYGHJNEJSA-N
• XLogP: -0.60
• TPSA: 375.97 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1070.27
LogP ≤ 5	-0.60
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', '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 (4R,10S,13R,16S,19R,22R)-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-22-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-19-methyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide?

The IUPAC name of (4R,10S,13R,16S,19R,22R)-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-22-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-19-methyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide (CID 130410776) is (4R,10S,13R,16S,19R,22R)-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-22-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-19-methyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide.

What is the SMILES notation for (4R,10S,13R,16S,19R,22R)-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-22-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-19-methyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide?

The canonical SMILES for (4R,10S,13R,16S,19R,22R)-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-22-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-19-methyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide is C[C@H]1NC(=O)[C@@H](N2C(=O)NC3(CCCCC3)C2=O)CSSC[C@@H](C(N)=O)NC(=O)C(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 (4R,10S,13R,16S,19R,22R)-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-22-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-19-methyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide?

The InChIKey is VJHORECBNDSILB-ZYGHJNEJSA-N. The full InChI is InChI=1S/C49H63N15O9S2/c1-27-40(66)59-36(21-30-23-53-26-56-30)44(70)60-34(19-28-11-4-2-5-12-28)42(68)58-33(15-10-18-54-47(51)52)41(67)61-35(20-29-22-55-32-14-7-6-13-31(29)32)43(69)62-37(39(50)65)24-74-75-25-38(45(71)57-27)64-46(72)49(63-48(64)73)16-8-3-9-17-49/h2,4-7,11-14,22-23,26-27,33-38,55H,3,8-10,15-21,24-25H2,1H3,(H2,50,65)(H,53,56)(H,57,71)(H,58,68)(H,59,66)(H,60,70)(H,61,67)(H,62,69)(H,63,73)(H4,51,52,54)/t27-,33+,34-,35?,36+,37+,38+/m1/s1.

What are the key properties of (4R,10S,13R,16S,19R,22R)-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-22-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-19-methyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide?

(4R,10S,13R,16S,19R,22R)-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-22-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-19-methyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide has a molecular weight of 1070.27 g/mol, XLogP of -0.60, 12 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,10S,13R,16S,19R,22R)-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-22-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-19-methyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide is sourced from PubChem (CID 130410776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).