(2S)-N-[[(1S,13R,15R,16S)-15-cyano-5,22-dihydroxy-6,20,21,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl]-5-(diaminomethylideneamino)-2-(methylamino)pentanamide

C33H44N8O5 — CID 135972670

About (2S)-N-[[(1S,13R,15R,16S)-15-cyano-5,22-dihydroxy-6,20,21,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl]-5-(diaminomethylideneamino)-2-(methylamino)pentanamide

(2S)-N-[[(1S,13R,15R,16S)-15-cyano-5,22-dihydroxy-6,20,21,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl]-5-(diaminomethylideneamino)-2-(methylamino)pentanamide (PubChem CID 135972670) has the molecular formula C33H44N8O5 and a molecular weight of 632.77 g/mol. Its IUPAC name is (2S)-N-[[(1S,13R,15R,16S)-15-cyano-5,22-dihydroxy-6,20,21,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl]-5-(diaminomethylideneamino)-2-(methylamino)pentanamide.

Molecular Properties

• Compound Name: (2S)-N-[[(1S,13R,15R,16S)-15-cyano-5,22-dihydroxy-6,20,21,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl]-5-(diaminomethylideneamino)-2-(methylamino)pentanamide
• PubChem CID: 135972670
• Molecular Formula: C33H44N8O5
• Molecular Weight: 632.77 g/mol
• Exact Mass: 632.34
• IUPAC Name: (2S)-N-[[(1S,13R,15R,16S)-15-cyano-5,22-dihydroxy-6,20,21,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl]-5-(diaminomethylideneamino)-2-(methylamino)pentanamide
• SMILES: CN[C@@H](CCCN=C(N)N)C(=O)NC[C@H]1c2c(c(O)c(C)c3c2OCO3)CC2[C@@H]3c4c(cc(C)c(C)c4O)C[C@@H]([C@H](C#N)N21)N3C
• InChI: InChI=1S/C33H44N8O5/c1-15-9-18-10-21-23(12-34)41-22(27(40(21)5)25(18)29(43)16(15)2)11-19-26(31-30(45-14-46-31)17(3)28(19)42)24(41)13-39-32(44)20(37-4)7-6-8-38-33(35)36/h9,20-24,27,37,42-43H,6-8,10-11,13-14H2,1-5H3,(H,39,44)(H4,35,36,38)/t20-,21-,22?,23-,24-,27+/m0/s1
• InChIKey: JCNCSTYPMPIHOK-MZMDVOSBSA-N
• XLogP: 1.28
• TPSA: 194.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.77
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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)-N-[[(1S,13R,15R,16S)-15-cyano-5,22-dihydroxy-6,20,21,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl]-5-(diaminomethylideneamino)-2-(methylamino)pentanamide?

The IUPAC name of (2S)-N-[[(1S,13R,15R,16S)-15-cyano-5,22-dihydroxy-6,20,21,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl]-5-(diaminomethylideneamino)-2-(methylamino)pentanamide (CID 135972670) is (2S)-N-[[(1S,13R,15R,16S)-15-cyano-5,22-dihydroxy-6,20,21,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl]-5-(diaminomethylideneamino)-2-(methylamino)pentanamide.

What is the SMILES notation for (2S)-N-[[(1S,13R,15R,16S)-15-cyano-5,22-dihydroxy-6,20,21,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl]-5-(diaminomethylideneamino)-2-(methylamino)pentanamide?

The canonical SMILES for (2S)-N-[[(1S,13R,15R,16S)-15-cyano-5,22-dihydroxy-6,20,21,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl]-5-(diaminomethylideneamino)-2-(methylamino)pentanamide is CN[C@@H](CCCN=C(N)N)C(=O)NC[C@H]1c2c(c(O)c(C)c3c2OCO3)CC2[C@@H]3c4c(cc(C)c(C)c4O)C[C@@H]([C@H](C#N)N21)N3C.

What is the InChIKey of (2S)-N-[[(1S,13R,15R,16S)-15-cyano-5,22-dihydroxy-6,20,21,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl]-5-(diaminomethylideneamino)-2-(methylamino)pentanamide?

The InChIKey is JCNCSTYPMPIHOK-MZMDVOSBSA-N. The full InChI is InChI=1S/C33H44N8O5/c1-15-9-18-10-21-23(12-34)41-22(27(40(21)5)25(18)29(43)16(15)2)11-19-26(31-30(45-14-46-31)17(3)28(19)42)24(41)13-39-32(44)20(37-4)7-6-8-38-33(35)36/h9,20-24,27,37,42-43H,6-8,10-11,13-14H2,1-5H3,(H,39,44)(H4,35,36,38)/t20-,21-,22?,23-,24-,27+/m0/s1.

What are the key properties of (2S)-N-[[(1S,13R,15R,16S)-15-cyano-5,22-dihydroxy-6,20,21,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl]-5-(diaminomethylideneamino)-2-(methylamino)pentanamide?

(2S)-N-[[(1S,13R,15R,16S)-15-cyano-5,22-dihydroxy-6,20,21,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl]-5-(diaminomethylideneamino)-2-(methylamino)pentanamide has a molecular weight of 632.77 g/mol, XLogP of 1.28, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[[(1S,13R,15R,16S)-15-cyano-5,22-dihydroxy-6,20,21,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl]-5-(diaminomethylideneamino)-2-(methylamino)pentanamide is sourced from PubChem (CID 135972670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).