(2S)-N-[[(1S,13R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-9,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl]-2-(phenylcarbamothioylamino)propanamide

C39H44N6O6S — CID 146032374

About (2S)-N-[[(1S,13R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-9,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl]-2-(phenylcarbamothioylamino)propanamide

(2S)-N-[[(1S,13R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-9,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl]-2-(phenylcarbamothioylamino)propanamide (PubChem CID 146032374) has the molecular formula C39H44N6O6S and a molecular weight of 724.88 g/mol. Its IUPAC name is (2S)-N-[[(1S,13R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-9,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl]-2-(phenylcarbamothioylamino)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[[(1S,13R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-9,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl]-2-(phenylcarbamothioylamino)propanamide
• PubChem CID: 146032374
• Molecular Formula: C39H44N6O6S
• Molecular Weight: 724.88 g/mol
• Exact Mass: 724.30
• IUPAC Name: (2S)-N-[[(1S,13R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-9,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl]-2-(phenylcarbamothioylamino)propanamide
• SMILES: C=CCOc1c(C)c2c(c3c1CC1[C@@H]4c5c(cc(C)c(OC)c5O)C[C@@H](C(C#N)N1[C@H]3CNC(=O)[C@H](C)NC(=S)Nc1ccccc1)N4C)OOC2
• InChI: InChI=1S/C39H44N6O6S/c1-7-13-49-36-21(3)26-19-50-51-37(26)32-25(36)16-28-33-31-23(14-20(2)35(48-6)34(31)46)15-27(44(33)5)29(17-40)45(28)30(32)18-41-38(47)22(4)42-39(52)43-24-11-9-8-10-12-24/h7-12,14,22,27-30,33,46H,1,13,15-16,18-19H2,2-6H3,(H,41,47)(H2,42,43,52)/t22-,27-,28?,29?,30-,33+/m0/s1
• InChIKey: MIFFVECYCUNSER-UMPRKMRLSA-N
• XLogP: 4.67
• TPSA: 140.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	724.88
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[(1S,13R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-9,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl]-2-(phenylcarbamothioylamino)propanamide?

The IUPAC name of (2S)-N-[[(1S,13R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-9,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl]-2-(phenylcarbamothioylamino)propanamide (CID 146032374) is (2S)-N-[[(1S,13R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-9,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl]-2-(phenylcarbamothioylamino)propanamide.

What is the SMILES notation for (2S)-N-[[(1S,13R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-9,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl]-2-(phenylcarbamothioylamino)propanamide?

The canonical SMILES for (2S)-N-[[(1S,13R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-9,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl]-2-(phenylcarbamothioylamino)propanamide is C=CCOc1c(C)c2c(c3c1CC1[C@@H]4c5c(cc(C)c(OC)c5O)C[C@@H](C(C#N)N1[C@H]3CNC(=O)[C@H](C)NC(=S)Nc1ccccc1)N4C)OOC2.

What is the InChIKey of (2S)-N-[[(1S,13R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-9,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl]-2-(phenylcarbamothioylamino)propanamide?

The InChIKey is MIFFVECYCUNSER-UMPRKMRLSA-N. The full InChI is InChI=1S/C39H44N6O6S/c1-7-13-49-36-21(3)26-19-50-51-37(26)32-25(36)16-28-33-31-23(14-20(2)35(48-6)34(31)46)15-27(44(33)5)29(17-40)45(28)30(32)18-41-38(47)22(4)42-39(52)43-24-11-9-8-10-12-24/h7-12,14,22,27-30,33,46H,1,13,15-16,18-19H2,2-6H3,(H,41,47)(H2,42,43,52)/t22-,27-,28?,29?,30-,33+/m0/s1.

What are the key properties of (2S)-N-[[(1S,13R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-9,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl]-2-(phenylcarbamothioylamino)propanamide?

(2S)-N-[[(1S,13R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-9,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl]-2-(phenylcarbamothioylamino)propanamide has a molecular weight of 724.88 g/mol, XLogP of 4.67, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[[(1S,13R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-9,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl]-2-(phenylcarbamothioylamino)propanamide is sourced from PubChem (CID 146032374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).