(2S)-N-[(2S)-1-[[(1R,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]methylamino]-1-oxopropan-2-yl]-2,3-dimethylbutanamide

C35H45N5O6 — CID 159260231

About (2S)-N-[(2S)-1-[[(1R,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]methylamino]-1-oxopropan-2-yl]-2,3-dimethylbutanamide

(2S)-N-[(2S)-1-[[(1R,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]methylamino]-1-oxopropan-2-yl]-2,3-dimethylbutanamide (PubChem CID 159260231) has the molecular formula C35H45N5O6 and a molecular weight of 631.77 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(1R,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]methylamino]-1-oxopropan-2-yl]-2,3-dimethylbutanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[[(1R,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]methylamino]-1-oxopropan-2-yl]-2,3-dimethylbutanamide
• PubChem CID: 159260231
• Molecular Formula: C35H45N5O6
• Molecular Weight: 631.77 g/mol
• Exact Mass: 631.34
• IUPAC Name: (2S)-N-[(2S)-1-[[(1R,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]methylamino]-1-oxopropan-2-yl]-2,3-dimethylbutanamide
• SMILES: Cc1cc2c(c(O)c1C)[C@@H]1C3Cc4c(O)c(C)c5c(c4[C@H](CNC(=O)[C@H](C)NC(=O)[C@@H](C)C(C)C)N3[C@@H](C#N)[C@H](C2)N1C)OCO5
• InChI: InChI=1S/C35H45N5O6/c1-15(2)17(4)34(43)38-20(7)35(44)37-13-26-28-22(30(41)19(6)32-33(28)46-14-45-32)11-24-29-27-21(9-16(3)18(5)31(27)42)10-23(39(29)8)25(12-36)40(24)26/h9,15,17,20,23-26,29,41-42H,10-11,13-14H2,1-8H3,(H,37,44)(H,38,43)/t17-,20-,23-,24?,25-,26-,29-/m0/s1
• InChIKey: ZLOSLYFSIVSZQD-YSHJHAKSSA-N
• XLogP: 3.44
• TPSA: 147.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.77
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[(1R,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]methylamino]-1-oxopropan-2-yl]-2,3-dimethylbutanamide?

The IUPAC name of (2S)-N-[(2S)-1-[[(1R,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]methylamino]-1-oxopropan-2-yl]-2,3-dimethylbutanamide (CID 159260231) is (2S)-N-[(2S)-1-[[(1R,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]methylamino]-1-oxopropan-2-yl]-2,3-dimethylbutanamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[[(1R,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]methylamino]-1-oxopropan-2-yl]-2,3-dimethylbutanamide?

The canonical SMILES for (2S)-N-[(2S)-1-[[(1R,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]methylamino]-1-oxopropan-2-yl]-2,3-dimethylbutanamide is Cc1cc2c(c(O)c1C)[C@@H]1C3Cc4c(O)c(C)c5c(c4[C@H](CNC(=O)[C@H](C)NC(=O)[C@@H](C)C(C)C)N3[C@@H](C#N)[C@H](C2)N1C)OCO5.

What is the InChIKey of (2S)-N-[(2S)-1-[[(1R,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]methylamino]-1-oxopropan-2-yl]-2,3-dimethylbutanamide?

The InChIKey is ZLOSLYFSIVSZQD-YSHJHAKSSA-N. The full InChI is InChI=1S/C35H45N5O6/c1-15(2)17(4)34(43)38-20(7)35(44)37-13-26-28-22(30(41)19(6)32-33(28)46-14-45-32)11-24-29-27-21(9-16(3)18(5)31(27)42)10-23(39(29)8)25(12-36)40(24)26/h9,15,17,20,23-26,29,41-42H,10-11,13-14H2,1-8H3,(H,37,44)(H,38,43)/t17-,20-,23-,24?,25-,26-,29-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[[(1R,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]methylamino]-1-oxopropan-2-yl]-2,3-dimethylbutanamide?

(2S)-N-[(2S)-1-[[(1R,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]methylamino]-1-oxopropan-2-yl]-2,3-dimethylbutanamide has a molecular weight of 631.77 g/mol, XLogP of 3.44, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[[(1R,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]methylamino]-1-oxopropan-2-yl]-2,3-dimethylbutanamide is sourced from PubChem (CID 159260231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).