(2S,3aS,7aS)-1-[(4R)-4-carboxy-4-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(2-piperazin-1-ylethoxy)propanoyl]amino]butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C31H45N5O9 — CID 14620263

IUPAC(2S,3aS,7aS)-1-[(4R)-4-carboxy-4-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(2-piperazin-1-ylethoxy)propanoyl]amino]butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(N[C@@H](COCCN1CCNCC1)C(=O)N[C@H](CCC(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)O)OCc1ccccc1
InChIInChI=1S/C31H45N5O9/c37-27(36-25-9-5-4-8-22(25)18-26(36)30(41)42)11-10-23(29(39)40)33-28(38)24(20-44-17-16-35-14-12-32-13-15-35)34-31(43)45-19-21-6-2-1-3-7-21/h1-3,6-7,22-26,32H,4-5,8-20H2,(H,33,38)(H,34,43)(H,39,40)(H,41,42)/t22-,23+,24-,25-,26-/m0/s1
InChIKeySEMZKVPAGFGCQQ-UUNMLIRYSA-N
MW631.73 g/mol
LogP0.80
Rot. Bonds15

About (2S,3aS,7aS)-1-[(4R)-4-carboxy-4-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(2-piperazin-1-ylethoxy)propanoyl]amino]butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

(2S,3aS,7aS)-1-[(4R)-4-carboxy-4-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(2-piperazin-1-ylethoxy)propanoyl]amino]butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 14620263) has the molecular formula C31H45N5O9 and a molecular weight of 631.73 g/mol. Its IUPAC name is (2S,3aS,7aS)-1-[(4R)-4-carboxy-4-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(2-piperazin-1-ylethoxy)propanoyl]amino]butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aS,7aS)-1-[(4R)-4-carboxy-4-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(2-piperazin-1-ylethoxy)propanoyl]amino]butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID14620263
Molecular FormulaC31H45N5O9
Molecular Weight631.73 g/mol
Exact Mass631.32
IUPAC Name(2S,3aS,7aS)-1-[(4R)-4-carboxy-4-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(2-piperazin-1-ylethoxy)propanoyl]amino]butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(N[C@@H](COCCN1CCNCC1)C(=O)N[C@H](CCC(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)O)OCc1ccccc1
InChIInChI=1S/C31H45N5O9/c37-27(36-25-9-5-4-8-22(25)18-26(36)30(41)42)11-10-23(29(39)40)33-28(38)24(20-44-17-16-35-14-12-32-13-15-35)34-31(43)45-19-21-6-2-1-3-7-21/h1-3,6-7,22-26,32H,4-5,8-20H2,(H,33,38)(H,34,43)(H,39,40)(H,41,42)/t22-,23+,24-,25-,26-/m0/s1
InChIKeySEMZKVPAGFGCQQ-UUNMLIRYSA-N
XLogP0.80
TPSA186.84 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.73
LogP ≤ 50.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S,3aS,7aS)-1-[(4R)-4-carboxy-4-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(2-piperazin-1-ylethoxy)propanoyl]amino]butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid with MolForge

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Related Compounds

(2S,3aS,7aS)-1-[(4R)-4-[[(2R)-3-(2-aminoethylsulfanyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-carboxybutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 18632164
(2S,3aS,7aS)-1-[(4R)-4-[[(2S)-6-amino-2-[(3-chloro-2-pyridinyl)methoxycarbonylamino]hexanoyl]amino]-4-carboxybutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 70052184
benzyl N-[2-(2-piperazin-1-ylethoxy)ethyl]carbamate
CID 138695504
(2S,3aS,7aS)-1-[(4R)-4-[[(2S)-6-amino-2-[(4-methoxybenzoyl)amino]hexanoyl]amino]-4-carboxybutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 15631063
1-[4-(2-phenylethoxy)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119168969
6-bromo-2-[[3-methoxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-5-oxohexanoic acid
CID 142977974
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanedioic acid
CID 102001257
(2S)-1-[(4R)-4-[[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-carboxybutanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 15631137
(2S,3aR,7aR)-1-[(2R)-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]propanoyl]-6-[2-(phenylmethoxycarbonylamino)acetyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylic acid
CID 99940939
1-[(2S)-2-[(1-ethoxy-1-oxo-3-phenylmethoxypropan-2-yl)amino]propanoyl]-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole-2-carboxylic acid
CID 67789103
(2S)-4-aminooxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 165477509
(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)-5-(3-phenyloxaziridin-2-yl)pentanoyl]amino]-5-(3-phenyloxaziridin-2-yl)pentanoic acid
CID 162697212

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aS)-1-[(4R)-4-carboxy-4-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(2-piperazin-1-ylethoxy)propanoyl]amino]butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aS,7aS)-1-[(4R)-4-carboxy-4-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(2-piperazin-1-ylethoxy)propanoyl]amino]butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 14620263) is (2S,3aS,7aS)-1-[(4R)-4-carboxy-4-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(2-piperazin-1-ylethoxy)propanoyl]amino]butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aS,7aS)-1-[(4R)-4-carboxy-4-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(2-piperazin-1-ylethoxy)propanoyl]amino]butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aS,7aS)-1-[(4R)-4-carboxy-4-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(2-piperazin-1-ylethoxy)propanoyl]amino]butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is O=C(N[C@@H](COCCN1CCNCC1)C(=O)N[C@H](CCC(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)O)OCc1ccccc1.
What is the InChIKey of (2S,3aS,7aS)-1-[(4R)-4-carboxy-4-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(2-piperazin-1-ylethoxy)propanoyl]amino]butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is SEMZKVPAGFGCQQ-UUNMLIRYSA-N. The full InChI is InChI=1S/C31H45N5O9/c37-27(36-25-9-5-4-8-22(25)18-26(36)30(41)42)11-10-23(29(39)40)33-28(38)24(20-44-17-16-35-14-12-32-13-15-35)34-31(43)45-19-21-6-2-1-3-7-21/h1-3,6-7,22-26,32H,4-5,8-20H2,(H,33,38)(H,34,43)(H,39,40)(H,41,42)/t22-,23+,24-,25-,26-/m0/s1.
What are the key properties of (2S,3aS,7aS)-1-[(4R)-4-carboxy-4-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(2-piperazin-1-ylethoxy)propanoyl]amino]butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aS,7aS)-1-[(4R)-4-carboxy-4-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(2-piperazin-1-ylethoxy)propanoyl]amino]butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 631.73 g/mol, XLogP of 0.80, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aS)-1-[(4R)-4-carboxy-4-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(2-piperazin-1-ylethoxy)propanoyl]amino]butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 14620263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).