(2R,5S)-5-[[(2R,5S)-2-(4-azidobutyl)-6-(3H-inden-1-yl)-5-methyl-4-oxohexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoic acid

C32H46N6O6 — CID 158481841

IUPAC(2R,5S)-5-[[(2R,5S)-2-(4-azidobutyl)-6-(3H-inden-1-yl)-5-methyl-4-oxohexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoic acid
SMILESCC(C)[C@H](NC(=O)[C@H](CCCCN=[N+]=[N-])CC(=O)[C@@H](C)CC1=CCc2ccccc21)C(=O)C[C@@H](CCCNC(N)=O)C(=O)O
InChIInChI=1S/C32H46N6O6/c1-20(2)29(28(40)19-25(31(42)43)11-8-15-35-32(33)44)37-30(41)24(10-6-7-16-36-38-34)18-27(39)21(3)17-23-14-13-22-9-4-5-12-26(22)23/h4-5,9,12,14,20-21,24-25,29H,6-8,10-11,13,15-19H2,1-3H3,(H,37,41)(H,42,43)(H3,33,35,44)/t21-,24+,25+,29-/m0/s1
InChIKeyNBGYNDYPXLSGMN-LGZHOBANSA-N
MW610.76 g/mol
LogP4.96
Rot. Bonds21

About (2R,5S)-5-[[(2R,5S)-2-(4-azidobutyl)-6-(3H-inden-1-yl)-5-methyl-4-oxohexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoic acid

(2R,5S)-5-[[(2R,5S)-2-(4-azidobutyl)-6-(3H-inden-1-yl)-5-methyl-4-oxohexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoic acid (PubChem CID 158481841) has the molecular formula C32H46N6O6 and a molecular weight of 610.76 g/mol. Its IUPAC name is (2R,5S)-5-[[(2R,5S)-2-(4-azidobutyl)-6-(3H-inden-1-yl)-5-methyl-4-oxohexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoic acid.

Molecular Properties

Compound Name(2R,5S)-5-[[(2R,5S)-2-(4-azidobutyl)-6-(3H-inden-1-yl)-5-methyl-4-oxohexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoic acid
PubChem CID158481841
Molecular FormulaC32H46N6O6
Molecular Weight610.76 g/mol
Exact Mass610.35
IUPAC Name(2R,5S)-5-[[(2R,5S)-2-(4-azidobutyl)-6-(3H-inden-1-yl)-5-methyl-4-oxohexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoic acid
SMILESCC(C)[C@H](NC(=O)[C@H](CCCCN=[N+]=[N-])CC(=O)[C@@H](C)CC1=CCc2ccccc21)C(=O)C[C@@H](CCCNC(N)=O)C(=O)O
InChIInChI=1S/C32H46N6O6/c1-20(2)29(28(40)19-25(31(42)43)11-8-15-35-32(33)44)37-30(41)24(10-6-7-16-36-38-34)18-27(39)21(3)17-23-14-13-22-9-4-5-12-26(22)23/h4-5,9,12,14,20-21,24-25,29H,6-8,10-11,13,15-19H2,1-3H3,(H,37,41)(H,42,43)(H3,33,35,44)/t21-,24+,25+,29-/m0/s1
InChIKeyNBGYNDYPXLSGMN-LGZHOBANSA-N
XLogP4.96
TPSA204.42 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.76
LogP ≤ 54.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-(3H-inden-1-yl)-2-(propan-2-ylamino)propanamide
CID 165015963
(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S,5R)-8-(carbamoylamino)-1-(3H-inden-1-yl)-5-[(4-methylphenyl)methylcarbamoyl]-3-oxooctan-2-yl]piperidine-2-carboxamide
CID 157469528
(4R,7S)-4-[3-(1-aminoethenylamino)propyl]-8-hydroxy-2-methyl-7-(propan-2-ylamino)nonane-3,6-dione;(2S,5R)-5-[3-(1-aminoethenylamino)propyl]-1-(3H-inden-1-yl)-7-methyl-2-(propan-2-ylamino)octane-3,6-dione;(2S,5R)-5-[3-(1-aminoethenylamino)propyl]-7-methyl-1-phenyl-2-(propan-2-ylamino)octane-3,6-dione;(4R,7S)-8-hydroxy-2-methyl-4-pentyl-7-(propan-2-ylamino)nonane-3,6-dione;(2S,5R)-7-methyl-5-pentyl-1-phenyl-2-(propan-2-ylamino)octane-3,6-dione
CID 167591196
(2R)-5-azido-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid;(2S,5S)-5-[[(2R)-5-azido-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]-6-methyl-4-oxo-2-propan-2-ylheptanoic acid;methyl (2S,5S)-5-[[(2R)-5-azido-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]-6-methyl-4-oxo-2-propan-2-ylheptanoate
CID 158441518
(2S,5S)-2-[(1R)-1-hydroxyethyl]-5-[[(2S)-2-(hydroxymethyl)-4-oxopentanoyl]amino]-N-[(2S)-1-(3H-inden-1-yl)-3-oxohexan-2-yl]-6-methyl-4-oxoheptanamide
CID 160982744
(2S)-1-(3H-inden-1-yl)-4-methyl-2-(propan-2-ylamino)pentan-3-one;(2S)-1-(1H-indol-3-yl)-4-methyl-2-(propan-2-ylamino)pentan-3-one;methane;bis([(4S)-6-methyl-5-oxo-4-(propan-2-ylamino)heptyl]urea)
CID 159642769
benzyl N-[9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamate
CID 158750770
N-[(3S,6R)-9-(carbamoylamino)-6-[[(2R)-1-deuteriopropan-2-yl]carbamoyl]-2-methyl-4-oxononan-3-yl]-4-[(2-iodoacetyl)amino]benzamide
CID 159839984
(2S)-2-[[(2R)-2-[3-(2-azidoethoxy)propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoic acid
CID 154803604
(2R)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-(4-ethylphenyl)-6-methyl-4-oxoheptanamide
CID 158648208
[4-[[(2R,5S)-5-[[(2R)-6-(tert-butylamino)-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 147351584
(2S)-2-[[(2S)-2-(5-azidopentanoylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide
CID 167506258

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[[(2R,5S)-2-(4-azidobutyl)-6-(3H-inden-1-yl)-5-methyl-4-oxohexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoic acid?
The IUPAC name of (2R,5S)-5-[[(2R,5S)-2-(4-azidobutyl)-6-(3H-inden-1-yl)-5-methyl-4-oxohexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoic acid (CID 158481841) is (2R,5S)-5-[[(2R,5S)-2-(4-azidobutyl)-6-(3H-inden-1-yl)-5-methyl-4-oxohexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoic acid.
What is the SMILES notation for (2R,5S)-5-[[(2R,5S)-2-(4-azidobutyl)-6-(3H-inden-1-yl)-5-methyl-4-oxohexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoic acid?
The canonical SMILES for (2R,5S)-5-[[(2R,5S)-2-(4-azidobutyl)-6-(3H-inden-1-yl)-5-methyl-4-oxohexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoic acid is CC(C)[C@H](NC(=O)[C@H](CCCCN=[N+]=[N-])CC(=O)[C@@H](C)CC1=CCc2ccccc21)C(=O)C[C@@H](CCCNC(N)=O)C(=O)O.
What is the InChIKey of (2R,5S)-5-[[(2R,5S)-2-(4-azidobutyl)-6-(3H-inden-1-yl)-5-methyl-4-oxohexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoic acid?
The InChIKey is NBGYNDYPXLSGMN-LGZHOBANSA-N. The full InChI is InChI=1S/C32H46N6O6/c1-20(2)29(28(40)19-25(31(42)43)11-8-15-35-32(33)44)37-30(41)24(10-6-7-16-36-38-34)18-27(39)21(3)17-23-14-13-22-9-4-5-12-26(22)23/h4-5,9,12,14,20-21,24-25,29H,6-8,10-11,13,15-19H2,1-3H3,(H,37,41)(H,42,43)(H3,33,35,44)/t21-,24+,25+,29-/m0/s1.
What are the key properties of (2R,5S)-5-[[(2R,5S)-2-(4-azidobutyl)-6-(3H-inden-1-yl)-5-methyl-4-oxohexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoic acid?
(2R,5S)-5-[[(2R,5S)-2-(4-azidobutyl)-6-(3H-inden-1-yl)-5-methyl-4-oxohexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoic acid has a molecular weight of 610.76 g/mol, XLogP of 4.96, 21 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-[[(2R,5S)-2-(4-azidobutyl)-6-(3H-inden-1-yl)-5-methyl-4-oxohexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoic acid is sourced from PubChem (CID 158481841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).