2,2-dimethyl-3-[[(8S,9S,13S,14S)-13-methyl-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]propanoic acid

C28H33N3O3 — CID 71542543

IUPAC2,2-dimethyl-3-[[(8S,9S,13S,14S)-13-methyl-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]propanoic acid
SMILESCC(C)(CNC(=O)c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cncnc3)=CC[C@@H]12)C(=O)O
InChIInChI=1S/C28H33N3O3/c1-27(2,26(33)34)15-31-25(32)18-5-6-20-17(12-18)4-7-22-21(20)10-11-28(3)23(8-9-24(22)28)19-13-29-16-30-14-19/h5-6,8,12-14,16,21-22,24H,4,7,9-11,15H2,1-3H3,(H,31,32)(H,33,34)/t21-,22-,24+,28-/m1/s1
InChIKeyMBPITEHMWPEJGQ-YNTKSTAESA-N
MW459.59 g/mol
LogP4.87
Rot. Bonds5

About 2,2-dimethyl-3-[[(8S,9S,13S,14S)-13-methyl-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]propanoic acid

2,2-dimethyl-3-[[(8S,9S,13S,14S)-13-methyl-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]propanoic acid (PubChem CID 71542543) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is 2,2-dimethyl-3-[[(8S,9S,13S,14S)-13-methyl-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[[(8S,9S,13S,14S)-13-methyl-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]propanoic acid
PubChem CID71542543
Molecular FormulaC28H33N3O3
Molecular Weight459.59 g/mol
Exact Mass459.25
IUPAC Name2,2-dimethyl-3-[[(8S,9S,13S,14S)-13-methyl-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]propanoic acid
SMILESCC(C)(CNC(=O)c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cncnc3)=CC[C@@H]12)C(=O)O
InChIInChI=1S/C28H33N3O3/c1-27(2,26(33)34)15-31-25(32)18-5-6-20-17(12-18)4-7-22-21(20)10-11-28(3)23(8-9-24(22)28)19-13-29-16-30-14-19/h5-6,8,12-14,16,21-22,24H,4,7,9-11,15H2,1-3H3,(H,31,32)(H,33,34)/t21-,22-,24+,28-/m1/s1
InChIKeyMBPITEHMWPEJGQ-YNTKSTAESA-N
XLogP4.87
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2,2-dimethyl-3-[[(8S,9S,13S,14S)-13-methyl-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[[(8S,9S,13S,14S)-13-methyl-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[[(8S,9S,13S,14S)-13-methyl-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]propanoic acid (CID 71542543) is 2,2-dimethyl-3-[[(8S,9S,13S,14S)-13-methyl-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[[(8S,9S,13S,14S)-13-methyl-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[[(8S,9S,13S,14S)-13-methyl-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]propanoic acid is CC(C)(CNC(=O)c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cncnc3)=CC[C@@H]12)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[[(8S,9S,13S,14S)-13-methyl-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]propanoic acid?
The InChIKey is MBPITEHMWPEJGQ-YNTKSTAESA-N. The full InChI is InChI=1S/C28H33N3O3/c1-27(2,26(33)34)15-31-25(32)18-5-6-20-17(12-18)4-7-22-21(20)10-11-28(3)23(8-9-24(22)28)19-13-29-16-30-14-19/h5-6,8,12-14,16,21-22,24H,4,7,9-11,15H2,1-3H3,(H,31,32)(H,33,34)/t21-,22-,24+,28-/m1/s1.
What are the key properties of 2,2-dimethyl-3-[[(8S,9S,13S,14S)-13-methyl-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]propanoic acid?
2,2-dimethyl-3-[[(8S,9S,13S,14S)-13-methyl-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]propanoic acid has a molecular weight of 459.59 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[[(8S,9S,13S,14S)-13-methyl-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 71542543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).