tert-butyl N-[(3R)-1-[(Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-3-hydroxy-2-methylprop-2-enoyl]pyrrolidin-3-yl]carbamate

C31H43N3O7 — CID 129014759

About tert-butyl N-[(3R)-1-[(Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-3-hydroxy-2-methylprop-2-enoyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[(Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-3-hydroxy-2-methylprop-2-enoyl]pyrrolidin-3-yl]carbamate (PubChem CID 129014759) has the molecular formula C31H43N3O7 and a molecular weight of 569.70 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[(Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-3-hydroxy-2-methylprop-2-enoyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-1-[(Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-3-hydroxy-2-methylprop-2-enoyl]pyrrolidin-3-yl]carbamate
• PubChem CID: 129014759
• Molecular Formula: C31H43N3O7
• Molecular Weight: 569.70 g/mol
• Exact Mass: 569.31
• IUPAC Name: tert-butyl N-[(3R)-1-[(Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-3-hydroxy-2-methylprop-2-enoyl]pyrrolidin-3-yl]carbamate
• SMILES: C/C(C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1)=C(/O)[C@@H]1Oc2c(O)ccc3c2[C@@]12CCN(CC1CC1)[C@H](C3)[C@@]2(C)O
• InChI: InChI=1S/C31H43N3O7/c1-17(27(37)34-12-10-20(16-34)32-28(38)41-29(2,3)4)24(36)26-31-11-13-33(15-18-6-7-18)22(30(31,5)39)14-19-8-9-21(35)25(40-26)23(19)31/h8-9,18,20,22,26,35-36,39H,6-7,10-16H2,1-5H3,(H,32,38)/b24-17-/t20-,22-,26+,30-,31+/m1/s1
• InChIKey: JHMRWSXINBJOKQ-CQAYMNFGSA-N
• XLogP: 3.14
• TPSA: 131.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.70
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[(Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-3-hydroxy-2-methylprop-2-enoyl]pyrrolidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-1-[(Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-3-hydroxy-2-methylprop-2-enoyl]pyrrolidin-3-yl]carbamate (CID 129014759) is tert-butyl N-[(3R)-1-[(Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-3-hydroxy-2-methylprop-2-enoyl]pyrrolidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R)-1-[(Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-3-hydroxy-2-methylprop-2-enoyl]pyrrolidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R)-1-[(Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-3-hydroxy-2-methylprop-2-enoyl]pyrrolidin-3-yl]carbamate is C/C(C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1)=C(/O)[C@@H]1Oc2c(O)ccc3c2[C@@]12CCN(CC1CC1)[C@H](C3)[C@@]2(C)O.

What is the InChIKey of tert-butyl N-[(3R)-1-[(Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-3-hydroxy-2-methylprop-2-enoyl]pyrrolidin-3-yl]carbamate?

The InChIKey is JHMRWSXINBJOKQ-CQAYMNFGSA-N. The full InChI is InChI=1S/C31H43N3O7/c1-17(27(37)34-12-10-20(16-34)32-28(38)41-29(2,3)4)24(36)26-31-11-13-33(15-18-6-7-18)22(30(31,5)39)14-19-8-9-21(35)25(40-26)23(19)31/h8-9,18,20,22,26,35-36,39H,6-7,10-16H2,1-5H3,(H,32,38)/b24-17-/t20-,22-,26+,30-,31+/m1/s1.

What are the key properties of tert-butyl N-[(3R)-1-[(Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-3-hydroxy-2-methylprop-2-enoyl]pyrrolidin-3-yl]carbamate?

tert-butyl N-[(3R)-1-[(Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-3-hydroxy-2-methylprop-2-enoyl]pyrrolidin-3-yl]carbamate has a molecular weight of 569.70 g/mol, XLogP of 3.14, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-1-[(Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-3-hydroxy-2-methylprop-2-enoyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 129014759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).