tert-butyl N-[4-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]phenyl]carbamate

C35H54N2O6 — CID 155514848

IUPACtert-butyl N-[4-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]phenyl]carbamate
SMILESC[C@H](CCC(=O)Nc1ccc(NC(=O)OC(C)(C)C)cc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIInChI=1S/C35H54N2O6/c1-20(7-14-30(41)36-22-8-10-23(11-9-22)37-32(42)43-33(2,3)4)25-12-13-26-31-27(19-29(40)35(25,26)6)34(5)16-15-24(38)17-21(34)18-28(31)39/h8-11,20-21,24-29,31,38-40H,7,12-19H2,1-6H3,(H,36,41)(H,37,42)/t20-,21+,24-,25-,26+,27+,28-,29+,31+,34+,35-/m1/s1
InChIKeyMFWPZXYSARFMIA-PTPBWBNVSA-N
MW598.83 g/mol
LogP6.35
Rot. Bonds6

About tert-butyl N-[4-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]phenyl]carbamate

tert-butyl N-[4-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]phenyl]carbamate (PubChem CID 155514848) has the molecular formula C35H54N2O6 and a molecular weight of 598.83 g/mol. Its IUPAC name is tert-butyl N-[4-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]phenyl]carbamate
PubChem CID155514848
Molecular FormulaC35H54N2O6
Molecular Weight598.83 g/mol
Exact Mass598.40
IUPAC Nametert-butyl N-[4-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]phenyl]carbamate
SMILESC[C@H](CCC(=O)Nc1ccc(NC(=O)OC(C)(C)C)cc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIInChI=1S/C35H54N2O6/c1-20(7-14-30(41)36-22-8-10-23(11-9-22)37-32(42)43-33(2,3)4)25-12-13-26-31-27(19-29(40)35(25,26)6)34(5)16-15-24(38)17-21(34)18-28(31)39/h8-11,20-21,24-29,31,38-40H,7,12-19H2,1-6H3,(H,36,41)(H,37,42)/t20-,21+,24-,25-,26+,27+,28-,29+,31+,34+,35-/m1/s1
InChIKeyMFWPZXYSARFMIA-PTPBWBNVSA-N
XLogP6.35
TPSA128.12 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.83
LogP ≤ 56.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[4-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]phenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]phenyl]carbamate (CID 155514848) is tert-butyl N-[4-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]phenyl]carbamate is C[C@H](CCC(=O)Nc1ccc(NC(=O)OC(C)(C)C)cc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.
What is the InChIKey of tert-butyl N-[4-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]phenyl]carbamate?
The InChIKey is MFWPZXYSARFMIA-PTPBWBNVSA-N. The full InChI is InChI=1S/C35H54N2O6/c1-20(7-14-30(41)36-22-8-10-23(11-9-22)37-32(42)43-33(2,3)4)25-12-13-26-31-27(19-29(40)35(25,26)6)34(5)16-15-24(38)17-21(34)18-28(31)39/h8-11,20-21,24-29,31,38-40H,7,12-19H2,1-6H3,(H,36,41)(H,37,42)/t20-,21+,24-,25-,26+,27+,28-,29+,31+,34+,35-/m1/s1.
What are the key properties of tert-butyl N-[4-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]phenyl]carbamate?
tert-butyl N-[4-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]phenyl]carbamate has a molecular weight of 598.83 g/mol, XLogP of 6.35, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]phenyl]carbamate is sourced from PubChem (CID 155514848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).