1-carbamoyl-4-[(2S)-4-carboxy-2-[(3S,10S,13R,17R)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butyl]piperidine-4-carboxylic acid

C33H50N2O6 — CID 91038569

IUPAC1-carbamoyl-4-[(2S)-4-carboxy-2-[(3S,10S,13R,17R)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butyl]piperidine-4-carboxylic acid
SMILESCC1(C)C2CCC3=C(CC[C@@]4(C)C3=CC[C@@H]4[C@@H](CCC(=O)O)CC3(C(=O)O)CCN(C(N)=O)CC3)[C@@]2(C)CC[C@@H]1O
InChIInChI=1S/C33H50N2O6/c1-30(2)25-9-6-21-23-8-7-22(31(23,3)13-11-24(21)32(25,4)14-12-26(30)36)20(5-10-27(37)38)19-33(28(39)40)15-17-35(18-16-33)29(34)41/h8,20,22,25-26,36H,5-7,9-19H2,1-4H3,(H2,34,41)(H,37,38)(H,39,40)/t20-,22+,25?,26-,31+,32+/m0/s1
InChIKeyCVPXPBGUHRJONM-OGBFMCFESA-N
MW570.77 g/mol
LogP5.74
Rot. Bonds7

About 1-carbamoyl-4-[(2S)-4-carboxy-2-[(3S,10S,13R,17R)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butyl]piperidine-4-carboxylic acid

1-carbamoyl-4-[(2S)-4-carboxy-2-[(3S,10S,13R,17R)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butyl]piperidine-4-carboxylic acid (PubChem CID 91038569) has the molecular formula C33H50N2O6 and a molecular weight of 570.77 g/mol. Its IUPAC name is 1-carbamoyl-4-[(2S)-4-carboxy-2-[(3S,10S,13R,17R)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-carbamoyl-4-[(2S)-4-carboxy-2-[(3S,10S,13R,17R)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butyl]piperidine-4-carboxylic acid
PubChem CID91038569
Molecular FormulaC33H50N2O6
Molecular Weight570.77 g/mol
Exact Mass570.37
IUPAC Name1-carbamoyl-4-[(2S)-4-carboxy-2-[(3S,10S,13R,17R)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butyl]piperidine-4-carboxylic acid
SMILESCC1(C)C2CCC3=C(CC[C@@]4(C)C3=CC[C@@H]4[C@@H](CCC(=O)O)CC3(C(=O)O)CCN(C(N)=O)CC3)[C@@]2(C)CC[C@@H]1O
InChIInChI=1S/C33H50N2O6/c1-30(2)25-9-6-21-23-8-7-22(31(23,3)13-11-24(21)32(25,4)14-12-26(30)36)20(5-10-27(37)38)19-33(28(39)40)15-17-35(18-16-33)29(34)41/h8,20,22,25-26,36H,5-7,9-19H2,1-4H3,(H2,34,41)(H,37,38)(H,39,40)/t20-,22+,25?,26-,31+,32+/m0/s1
InChIKeyCVPXPBGUHRJONM-OGBFMCFESA-N
XLogP5.74
TPSA141.16 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.77
LogP ≤ 55.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 1-carbamoyl-4-[(2S)-4-carboxy-2-[(3S,10S,13R,17R)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butyl]piperidine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-carbamoyl-4-[(2S)-4-carboxy-2-[(3S,10S,13R,17R)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-carbamoyl-4-[(2S)-4-carboxy-2-[(3S,10S,13R,17R)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butyl]piperidine-4-carboxylic acid (CID 91038569) is 1-carbamoyl-4-[(2S)-4-carboxy-2-[(3S,10S,13R,17R)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-carbamoyl-4-[(2S)-4-carboxy-2-[(3S,10S,13R,17R)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-carbamoyl-4-[(2S)-4-carboxy-2-[(3S,10S,13R,17R)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butyl]piperidine-4-carboxylic acid is CC1(C)C2CCC3=C(CC[C@@]4(C)C3=CC[C@@H]4[C@@H](CCC(=O)O)CC3(C(=O)O)CCN(C(N)=O)CC3)[C@@]2(C)CC[C@@H]1O.
What is the InChIKey of 1-carbamoyl-4-[(2S)-4-carboxy-2-[(3S,10S,13R,17R)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butyl]piperidine-4-carboxylic acid?
The InChIKey is CVPXPBGUHRJONM-OGBFMCFESA-N. The full InChI is InChI=1S/C33H50N2O6/c1-30(2)25-9-6-21-23-8-7-22(31(23,3)13-11-24(21)32(25,4)14-12-26(30)36)20(5-10-27(37)38)19-33(28(39)40)15-17-35(18-16-33)29(34)41/h8,20,22,25-26,36H,5-7,9-19H2,1-4H3,(H2,34,41)(H,37,38)(H,39,40)/t20-,22+,25?,26-,31+,32+/m0/s1.
What are the key properties of 1-carbamoyl-4-[(2S)-4-carboxy-2-[(3S,10S,13R,17R)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butyl]piperidine-4-carboxylic acid?
1-carbamoyl-4-[(2S)-4-carboxy-2-[(3S,10S,13R,17R)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butyl]piperidine-4-carboxylic acid has a molecular weight of 570.77 g/mol, XLogP of 5.74, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamoyl-4-[(2S)-4-carboxy-2-[(3S,10S,13R,17R)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 91038569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).