tert-butyl N-[(2S)-1-[[(1R,13R,15R,16S)-15-cyano-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-8,10-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]methylamino]-1-oxopropan-2-yl]carbamate

C39H51N5O9 — CID 58907833

About tert-butyl N-[(2S)-1-[[(1R,13R,15R,16S)-15-cyano-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-8,10-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]methylamino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(1R,13R,15R,16S)-15-cyano-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-8,10-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]methylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 58907833) has the molecular formula C39H51N5O9 and a molecular weight of 733.86 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(1R,13R,15R,16S)-15-cyano-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-8,10-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]methylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(1R,13R,15R,16S)-15-cyano-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-8,10-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]methylamino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 58907833
• Molecular Formula: C39H51N5O9
• Molecular Weight: 733.86 g/mol
• Exact Mass: 733.37
• IUPAC Name: tert-butyl N-[(2S)-1-[[(1R,13R,15R,16S)-15-cyano-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-8,10-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]methylamino]-1-oxopropan-2-yl]carbamate
• SMILES: C=CCOc1c(C)c2c(c3c1CC1[C@H]4c5c(cc(C)c(OC)c5OCOC)C[C@@H]([C@H](C#N)N1[C@H]3CNC(=O)[C@H](C)NC(=O)OC(C)(C)C)N4C)OCO2
• InChI: InChI=1S/C39H51N5O9/c1-11-12-49-33-21(3)34-36(52-19-51-34)30-24(33)15-26-31-29-23(13-20(2)32(48-10)35(29)50-18-47-9)14-25(43(31)8)27(16-40)44(26)28(30)17-41-37(45)22(4)42-38(46)53-39(5,6)7/h11,13,22,25-28,31H,1,12,14-15,17-19H2,2-10H3,(H,41,45)(H,42,46)/t22-,25-,26?,27-,28-,31-/m0/s1
• InChIKey: VEWOYVXOLLRMCX-WULRWTAVSA-N
• XLogP: 4.39
• TPSA: 153.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.86
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(1R,13R,15R,16S)-15-cyano-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-8,10-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]methylamino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(1R,13R,15R,16S)-15-cyano-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-8,10-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]methylamino]-1-oxopropan-2-yl]carbamate (CID 58907833) is tert-butyl N-[(2S)-1-[[(1R,13R,15R,16S)-15-cyano-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-8,10-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]methylamino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(1R,13R,15R,16S)-15-cyano-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-8,10-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]methylamino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(1R,13R,15R,16S)-15-cyano-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-8,10-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]methylamino]-1-oxopropan-2-yl]carbamate is C=CCOc1c(C)c2c(c3c1CC1[C@H]4c5c(cc(C)c(OC)c5OCOC)C[C@@H]([C@H](C#N)N1[C@H]3CNC(=O)[C@H](C)NC(=O)OC(C)(C)C)N4C)OCO2.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(1R,13R,15R,16S)-15-cyano-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-8,10-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]methylamino]-1-oxopropan-2-yl]carbamate?

The InChIKey is VEWOYVXOLLRMCX-WULRWTAVSA-N. The full InChI is InChI=1S/C39H51N5O9/c1-11-12-49-33-21(3)34-36(52-19-51-34)30-24(33)15-26-31-29-23(13-20(2)32(48-10)35(29)50-18-47-9)14-25(43(31)8)27(16-40)44(26)28(30)17-41-37(45)22(4)42-38(46)53-39(5,6)7/h11,13,22,25-28,31H,1,12,14-15,17-19H2,2-10H3,(H,41,45)(H,42,46)/t22-,25-,26?,27-,28-,31-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(1R,13R,15R,16S)-15-cyano-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-8,10-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]methylamino]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[[(1R,13R,15R,16S)-15-cyano-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-8,10-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]methylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 733.86 g/mol, XLogP of 4.39, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(1R,13R,15R,16S)-15-cyano-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-8,10-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]methylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 58907833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).