(2S,3aS,7aS)-1-[(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S,3aS,7aS)-1-[(2S)-2-[[(1S)-1-carboxy-4-methylpentyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-5-methyl-1-oxohexan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C78H132N8O20 — CID 159011033

IUPAC(2S,3aS,7aS)-1-[(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S,3aS,7aS)-1-[(2S)-2-[[(1S)-1-carboxy-4-methylpentyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-5-methyl-1-oxohexan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCC(C)CC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)O.CC(C)C[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)O.CCOC(=O)[C@H](CC(C)C)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21.CCOC(=O)[C@H](CCC(C)C)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C21H36N2O5.C20H34N2O5.C19H32N2O5.C18H30N2O5/c1-5-28-21(27)16(11-10-13(2)3)22-14(4)19(24)23-17-9-7-6-8-15(17)12-18(23)20(25)26;1-5-27-20(26)15(10-12(2)3)21-13(4)18(23)22-16-9-7-6-8-14(16)11-17(22)19(24)25;1-11(2)8-9-14(18(23)24)20-12(3)17(22)21-15-7-5-4-6-13(15)10-16(21)19(25)26;1-10(2)8-13(17(22)23)19-11(3)16(21)20-14-7-5-4-6-12(14)9-15(20)18(24)25/h13-18,22H,5-12H2,1-4H3,(H,25,26);12-17,21H,5-11H2,1-4H3,(H,24,25);11-16,20H,4-10H2,1-3H3,(H,23,24)(H,25,26);10-15,19H,4-9H2,1-3H3,(H,22,23)(H,24,25)/t14-,15-,16-,17-,18-;13-,14-,15-,16-,17-;12-,13-,14-,15-,16-;11-,12-,13-,14-,15-/m0000/s1
InChIKeyJSMIBINZYZOIML-NLYCXHKNSA-N
MW1501.95 g/mol
LogP8.57
Rot. Bonds32

About (2S,3aS,7aS)-1-[(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S,3aS,7aS)-1-[(2S)-2-[[(1S)-1-carboxy-4-methylpentyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-5-methyl-1-oxohexan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

(2S,3aS,7aS)-1-[(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S,3aS,7aS)-1-[(2S)-2-[[(1S)-1-carboxy-4-methylpentyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-5-methyl-1-oxohexan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 159011033) has the molecular formula C78H132N8O20 and a molecular weight of 1501.95 g/mol. Its IUPAC name is (2S,3aS,7aS)-1-[(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S,3aS,7aS)-1-[(2S)-2-[[(1S)-1-carboxy-4-methylpentyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-5-methyl-1-oxohexan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aS,7aS)-1-[(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S,3aS,7aS)-1-[(2S)-2-[[(1S)-1-carboxy-4-methylpentyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-5-methyl-1-oxohexan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID159011033
Molecular FormulaC78H132N8O20
Molecular Weight1501.95 g/mol
Exact Mass1500.96
IUPAC Name(2S,3aS,7aS)-1-[(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S,3aS,7aS)-1-[(2S)-2-[[(1S)-1-carboxy-4-methylpentyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-5-methyl-1-oxohexan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCC(C)CC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)O.CC(C)C[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)O.CCOC(=O)[C@H](CC(C)C)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21.CCOC(=O)[C@H](CCC(C)C)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C21H36N2O5.C20H34N2O5.C19H32N2O5.C18H30N2O5/c1-5-28-21(27)16(11-10-13(2)3)22-14(4)19(24)23-17-9-7-6-8-15(17)12-18(23)20(25)26;1-5-27-20(26)15(10-12(2)3)21-13(4)18(23)22-16-9-7-6-8-14(16)11-17(22)19(24)25;1-11(2)8-9-14(18(23)24)20-12(3)17(22)21-15-7-5-4-6-13(15)10-16(21)19(25)26;1-10(2)8-13(17(22)23)19-11(3)16(21)20-14-7-5-4-6-12(14)9-15(20)18(24)25/h13-18,22H,5-12H2,1-4H3,(H,25,26);12-17,21H,5-11H2,1-4H3,(H,24,25);11-16,20H,4-10H2,1-3H3,(H,23,24)(H,25,26);10-15,19H,4-9H2,1-3H3,(H,22,23)(H,24,25)/t14-,15-,16-,17-,18-;13-,14-,15-,16-,17-;12-,13-,14-,15-,16-;11-,12-,13-,14-,15-/m0000/s1
InChIKeyJSMIBINZYZOIML-NLYCXHKNSA-N
XLogP8.57
TPSA405.76 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds32
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001501.95
LogP ≤ 58.57
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

Analyze (2S,3aS,7aS)-1-[(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S,3aS,7aS)-1-[(2S)-2-[[(1S)-1-carboxy-4-methylpentyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-5-methyl-1-oxohexan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aS)-1-[(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S,3aS,7aS)-1-[(2S)-2-[[(1S)-1-carboxy-4-methylpentyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-5-methyl-1-oxohexan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aS,7aS)-1-[(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S,3aS,7aS)-1-[(2S)-2-[[(1S)-1-carboxy-4-methylpentyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-5-methyl-1-oxohexan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 159011033) is (2S,3aS,7aS)-1-[(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S,3aS,7aS)-1-[(2S)-2-[[(1S)-1-carboxy-4-methylpentyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-5-methyl-1-oxohexan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aS,7aS)-1-[(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S,3aS,7aS)-1-[(2S)-2-[[(1S)-1-carboxy-4-methylpentyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-5-methyl-1-oxohexan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aS,7aS)-1-[(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S,3aS,7aS)-1-[(2S)-2-[[(1S)-1-carboxy-4-methylpentyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-5-methyl-1-oxohexan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is CC(C)CC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)O.CC(C)C[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)O.CCOC(=O)[C@H](CC(C)C)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21.CCOC(=O)[C@H](CCC(C)C)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21.
What is the InChIKey of (2S,3aS,7aS)-1-[(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S,3aS,7aS)-1-[(2S)-2-[[(1S)-1-carboxy-4-methylpentyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-5-methyl-1-oxohexan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is JSMIBINZYZOIML-NLYCXHKNSA-N. The full InChI is InChI=1S/C21H36N2O5.C20H34N2O5.C19H32N2O5.C18H30N2O5/c1-5-28-21(27)16(11-10-13(2)3)22-14(4)19(24)23-17-9-7-6-8-15(17)12-18(23)20(25)26;1-5-27-20(26)15(10-12(2)3)21-13(4)18(23)22-16-9-7-6-8-14(16)11-17(22)19(24)25;1-11(2)8-9-14(18(23)24)20-12(3)17(22)21-15-7-5-4-6-13(15)10-16(21)19(25)26;1-10(2)8-13(17(22)23)19-11(3)16(21)20-14-7-5-4-6-12(14)9-15(20)18(24)25/h13-18,22H,5-12H2,1-4H3,(H,25,26);12-17,21H,5-11H2,1-4H3,(H,24,25);11-16,20H,4-10H2,1-3H3,(H,23,24)(H,25,26);10-15,19H,4-9H2,1-3H3,(H,22,23)(H,24,25)/t14-,15-,16-,17-,18-;13-,14-,15-,16-,17-;12-,13-,14-,15-,16-;11-,12-,13-,14-,15-/m0000/s1.
What are the key properties of (2S,3aS,7aS)-1-[(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S,3aS,7aS)-1-[(2S)-2-[[(1S)-1-carboxy-4-methylpentyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-5-methyl-1-oxohexan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aS,7aS)-1-[(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S,3aS,7aS)-1-[(2S)-2-[[(1S)-1-carboxy-4-methylpentyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-5-methyl-1-oxohexan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 1501.95 g/mol, XLogP of 8.57, 32 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aS)-1-[(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S,3aS,7aS)-1-[(2S)-2-[[(1S)-1-carboxy-4-methylpentyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-5-methyl-1-oxohexan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 159011033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).