(2S)-N-benzyl-N-[2-(tert-butylamino)-2-oxoethyl]-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanamide

C35H52N2O3 — CID 46873382

IUPAC(2S)-N-benzyl-N-[2-(tert-butylamino)-2-oxoethyl]-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanamide
SMILESC[C@H](C(=O)N(CC(=O)NC(C)(C)C)Cc1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C35H52N2O3/c1-23(32(40)37(21-24-10-8-7-9-11-24)22-31(39)36-33(2,3)4)28-14-15-29-27-13-12-25-20-26(38)16-18-34(25,5)30(27)17-19-35(28,29)6/h7-12,23,26-30,38H,13-22H2,1-6H3,(H,36,39)/t23-,26-,27-,28+,29-,30-,34-,35+/m0/s1
InChIKeyULQHEWHFSFXKBQ-YSEGGHGMSA-N
MW548.81 g/mol
LogP6.51
Rot. Bonds6

About (2S)-N-benzyl-N-[2-(tert-butylamino)-2-oxoethyl]-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanamide

(2S)-N-benzyl-N-[2-(tert-butylamino)-2-oxoethyl]-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanamide (PubChem CID 46873382) has the molecular formula C35H52N2O3 and a molecular weight of 548.81 g/mol. Its IUPAC name is (2S)-N-benzyl-N-[2-(tert-butylamino)-2-oxoethyl]-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-benzyl-N-[2-(tert-butylamino)-2-oxoethyl]-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanamide
PubChem CID46873382
Molecular FormulaC35H52N2O3
Molecular Weight548.81 g/mol
Exact Mass548.40
IUPAC Name(2S)-N-benzyl-N-[2-(tert-butylamino)-2-oxoethyl]-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanamide
SMILESC[C@H](C(=O)N(CC(=O)NC(C)(C)C)Cc1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C35H52N2O3/c1-23(32(40)37(21-24-10-8-7-9-11-24)22-31(39)36-33(2,3)4)28-14-15-29-27-13-12-25-20-26(38)16-18-34(25,5)30(27)17-19-35(28,29)6/h7-12,23,26-30,38H,13-22H2,1-6H3,(H,36,39)/t23-,26-,27-,28+,29-,30-,34-,35+/m0/s1
InChIKeyULQHEWHFSFXKBQ-YSEGGHGMSA-N
XLogP6.51
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.81
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S)-N-benzyl-N-[2-(tert-butylamino)-2-oxoethyl]-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanamide with MolForge

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Related Compounds

(2R)-2-[(3R,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 99574238
(2R)-2-[(3S,8R,9R,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 51411362
N-tert-butyl-4-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanamide
CID 155719832
17-(4,4-dimethylhexan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162881352
(3S,8R,9R,10R,13R,14R,17S)-17-[(2R,5R)-5-hydroxy-5-phenylhexan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 124896969
2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-one
CID 170325786
(2S)-2-[(3R,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-one
CID 54550142
(3S,8S,9S,10R,13S,14S,17S)-N-[2-(tert-butylamino)-2-oxoethyl]-N-(4-chlorophenyl)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide
CID 46873171
(3S,8S,9S,10R,13R,14R,17S)-17-[(2R,6S)-6-hydroxy-6-phenylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 124898761
(3S,10R,13S,17R)-17-(3-hydroxy-3-methylbutan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 71509382
(4R)-4-[(3S,8S,9S,10R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 170356779
(2R,4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanoic acid
CID 169312133

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-N-[2-(tert-butylamino)-2-oxoethyl]-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanamide?
The IUPAC name of (2S)-N-benzyl-N-[2-(tert-butylamino)-2-oxoethyl]-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanamide (CID 46873382) is (2S)-N-benzyl-N-[2-(tert-butylamino)-2-oxoethyl]-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanamide.
What is the SMILES notation for (2S)-N-benzyl-N-[2-(tert-butylamino)-2-oxoethyl]-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanamide?
The canonical SMILES for (2S)-N-benzyl-N-[2-(tert-butylamino)-2-oxoethyl]-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanamide is C[C@H](C(=O)N(CC(=O)NC(C)(C)C)Cc1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (2S)-N-benzyl-N-[2-(tert-butylamino)-2-oxoethyl]-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanamide?
The InChIKey is ULQHEWHFSFXKBQ-YSEGGHGMSA-N. The full InChI is InChI=1S/C35H52N2O3/c1-23(32(40)37(21-24-10-8-7-9-11-24)22-31(39)36-33(2,3)4)28-14-15-29-27-13-12-25-20-26(38)16-18-34(25,5)30(27)17-19-35(28,29)6/h7-12,23,26-30,38H,13-22H2,1-6H3,(H,36,39)/t23-,26-,27-,28+,29-,30-,34-,35+/m0/s1.
What are the key properties of (2S)-N-benzyl-N-[2-(tert-butylamino)-2-oxoethyl]-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanamide?
(2S)-N-benzyl-N-[2-(tert-butylamino)-2-oxoethyl]-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanamide has a molecular weight of 548.81 g/mol, XLogP of 6.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-N-[2-(tert-butylamino)-2-oxoethyl]-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanamide is sourced from PubChem (CID 46873382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).