(2S)-1-[(4R)-4-[[(2S)-6-amino-2-(cyclobutyloxycarbonylamino)hexanoyl]amino]-4-carboxybutanoyl]-2,3-dihydroindole-2-carboxylic acid

C25H34N4O8 — CID 15631018

IUPAC(2S)-1-[(4R)-4-[[(2S)-6-amino-2-(cyclobutyloxycarbonylamino)hexanoyl]amino]-4-carboxybutanoyl]-2,3-dihydroindole-2-carboxylic acid
SMILESNCCCC[C@H](NC(=O)OC1CCC1)C(=O)N[C@H](CCC(=O)N1c2ccccc2C[C@H]1C(=O)O)C(=O)O
InChIInChI=1S/C25H34N4O8/c26-13-4-3-9-17(28-25(36)37-16-7-5-8-16)22(31)27-18(23(32)33)11-12-21(30)29-19-10-2-1-6-15(19)14-20(29)24(34)35/h1-2,6,10,16-18,20H,3-5,7-9,11-14,26H2,(H,27,31)(H,28,36)(H,32,33)(H,34,35)/t17-,18+,20-/m0/s1
InChIKeyLGTPYVLTOQMSKN-NSHGMRRFSA-N
MW518.57 g/mol
LogP1.15
Rot. Bonds13

About (2S)-1-[(4R)-4-[[(2S)-6-amino-2-(cyclobutyloxycarbonylamino)hexanoyl]amino]-4-carboxybutanoyl]-2,3-dihydroindole-2-carboxylic acid

(2S)-1-[(4R)-4-[[(2S)-6-amino-2-(cyclobutyloxycarbonylamino)hexanoyl]amino]-4-carboxybutanoyl]-2,3-dihydroindole-2-carboxylic acid (PubChem CID 15631018) has the molecular formula C25H34N4O8 and a molecular weight of 518.57 g/mol. Its IUPAC name is (2S)-1-[(4R)-4-[[(2S)-6-amino-2-(cyclobutyloxycarbonylamino)hexanoyl]amino]-4-carboxybutanoyl]-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(4R)-4-[[(2S)-6-amino-2-(cyclobutyloxycarbonylamino)hexanoyl]amino]-4-carboxybutanoyl]-2,3-dihydroindole-2-carboxylic acid
PubChem CID15631018
Molecular FormulaC25H34N4O8
Molecular Weight518.57 g/mol
Exact Mass518.24
IUPAC Name(2S)-1-[(4R)-4-[[(2S)-6-amino-2-(cyclobutyloxycarbonylamino)hexanoyl]amino]-4-carboxybutanoyl]-2,3-dihydroindole-2-carboxylic acid
SMILESNCCCC[C@H](NC(=O)OC1CCC1)C(=O)N[C@H](CCC(=O)N1c2ccccc2C[C@H]1C(=O)O)C(=O)O
InChIInChI=1S/C25H34N4O8/c26-13-4-3-9-17(28-25(36)37-16-7-5-8-16)22(31)27-18(23(32)33)11-12-21(30)29-19-10-2-1-6-15(19)14-20(29)24(34)35/h1-2,6,10,16-18,20H,3-5,7-9,11-14,26H2,(H,27,31)(H,28,36)(H,32,33)(H,34,35)/t17-,18+,20-/m0/s1
InChIKeyLGTPYVLTOQMSKN-NSHGMRRFSA-N
XLogP1.15
TPSA188.36 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.57
LogP ≤ 51.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-1-[(4R)-4-[[(2S)-6-amino-2-(cyclobutyloxycarbonylamino)hexanoyl]amino]-4-carboxybutanoyl]-2,3-dihydroindole-2-carboxylic acid with MolForge

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Related Compounds

(2S)-1-[(4R)-4-[[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-carboxybutanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 15631137
(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
(2S)-9-amino-2-(cyclopentyloxycarbonylamino)-9-oxononanoic acid
CID 141217799
1-heptanoyl-2,3-dihydroindole-2-carboxylic acid
CID 43359818
1-[(2S)-2-aminopropanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 78967658
(2S)-1-(2-aminopropanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 61160187
(2S)-1-[(2R)-5-ethoxy-2-methyl-5-oxopentanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 13105695
(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-carboxy-2-methylbutanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 13105676
(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanoic acid
CID 10819296
(2S)-1-[(2R)-5-ethoxy-5-oxo-2-propan-2-ylpentanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 22822753
(2S)-1-[2-(aminomethyl)-3-methylbutanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 65229510

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4R)-4-[[(2S)-6-amino-2-(cyclobutyloxycarbonylamino)hexanoyl]amino]-4-carboxybutanoyl]-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of (2S)-1-[(4R)-4-[[(2S)-6-amino-2-(cyclobutyloxycarbonylamino)hexanoyl]amino]-4-carboxybutanoyl]-2,3-dihydroindole-2-carboxylic acid (CID 15631018) is (2S)-1-[(4R)-4-[[(2S)-6-amino-2-(cyclobutyloxycarbonylamino)hexanoyl]amino]-4-carboxybutanoyl]-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(4R)-4-[[(2S)-6-amino-2-(cyclobutyloxycarbonylamino)hexanoyl]amino]-4-carboxybutanoyl]-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(4R)-4-[[(2S)-6-amino-2-(cyclobutyloxycarbonylamino)hexanoyl]amino]-4-carboxybutanoyl]-2,3-dihydroindole-2-carboxylic acid is NCCCC[C@H](NC(=O)OC1CCC1)C(=O)N[C@H](CCC(=O)N1c2ccccc2C[C@H]1C(=O)O)C(=O)O.
What is the InChIKey of (2S)-1-[(4R)-4-[[(2S)-6-amino-2-(cyclobutyloxycarbonylamino)hexanoyl]amino]-4-carboxybutanoyl]-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is LGTPYVLTOQMSKN-NSHGMRRFSA-N. The full InChI is InChI=1S/C25H34N4O8/c26-13-4-3-9-17(28-25(36)37-16-7-5-8-16)22(31)27-18(23(32)33)11-12-21(30)29-19-10-2-1-6-15(19)14-20(29)24(34)35/h1-2,6,10,16-18,20H,3-5,7-9,11-14,26H2,(H,27,31)(H,28,36)(H,32,33)(H,34,35)/t17-,18+,20-/m0/s1.
What are the key properties of (2S)-1-[(4R)-4-[[(2S)-6-amino-2-(cyclobutyloxycarbonylamino)hexanoyl]amino]-4-carboxybutanoyl]-2,3-dihydroindole-2-carboxylic acid?
(2S)-1-[(4R)-4-[[(2S)-6-amino-2-(cyclobutyloxycarbonylamino)hexanoyl]amino]-4-carboxybutanoyl]-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 518.57 g/mol, XLogP of 1.15, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4R)-4-[[(2S)-6-amino-2-(cyclobutyloxycarbonylamino)hexanoyl]amino]-4-carboxybutanoyl]-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 15631018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).