2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-2-oxopentanoyl]amino]acetic acid

C33H51N7O8 — CID 504190

IUPAC2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-2-oxopentanoyl]amino]acetic acid
SMILESCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)[C@@H](C)CC)C(=O)C(=O)NCC(=O)O
InChIInChI=1S/C33H51N7O8/c1-6-20(5)27(40-30(45)23(15-19(3)4)38-31(46)25-17-34-13-14-35-25)32(47)39-24(16-21-11-9-8-10-12-21)29(44)37-22(7-2)28(43)33(48)36-18-26(41)42/h13-14,17,19-24,27H,6-12,15-16,18H2,1-5H3,(H,36,48)(H,37,44)(H,38,46)(H,39,47)(H,40,45)(H,41,42)/t20-,22-,23-,24-,27-/m0/s1
InChIKeyMTSMEDVBUOTBEJ-DHXJALRNSA-N
MW673.81 g/mol
LogP1.27
Rot. Bonds19

About 2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-2-oxopentanoyl]amino]acetic acid

2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-2-oxopentanoyl]amino]acetic acid (PubChem CID 504190) has the molecular formula C33H51N7O8 and a molecular weight of 673.81 g/mol. Its IUPAC name is 2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-2-oxopentanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-2-oxopentanoyl]amino]acetic acid
PubChem CID504190
Molecular FormulaC33H51N7O8
Molecular Weight673.81 g/mol
Exact Mass673.38
IUPAC Name2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-2-oxopentanoyl]amino]acetic acid
SMILESCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)[C@@H](C)CC)C(=O)C(=O)NCC(=O)O
InChIInChI=1S/C33H51N7O8/c1-6-20(5)27(40-30(45)23(15-19(3)4)38-31(46)25-17-34-13-14-35-25)32(47)39-24(16-21-11-9-8-10-12-21)29(44)37-22(7-2)28(43)33(48)36-18-26(41)42/h13-14,17,19-24,27H,6-12,15-16,18H2,1-5H3,(H,36,48)(H,37,44)(H,38,46)(H,39,47)(H,40,45)(H,41,42)/t20-,22-,23-,24-,27-/m0/s1
InChIKeyMTSMEDVBUOTBEJ-DHXJALRNSA-N
XLogP1.27
TPSA225.65 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.81
LogP ≤ 51.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-2-oxopentanoyl]amino]acetic acid with MolForge

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Related Compounds

{(S)-3-[(S)-3-Cyclohexyl-2-((2S,3S)-3-methyl-2-{(S)-4-methyl-2-[(pyrazine-2-carbonyl)-amino]-pentanoylamino}-pentanoylamino)-propionylamino]-5,5-difluoro-2-oxo-pentanoylamino}-acetic acid
CID 9853197
Pyrazine-2-carboxylic acid [1-(1-ethylaminooxalyl-propylcarbamoyl)-3-methyl-butyl]-amide
CID 44353510
N-[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-1,2-dioxo-1-[[2-oxo-2-(trifluoromethylsulfonylamino)ethyl]amino]pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide
CID 44397229
{(S)-3-[(S)-3-Cyclohexyl-2-((S)-3-methyl-2-{(S)-4-methyl-2-[((S)-oxo-pyrazin-2-yl-methyl)-amino]-pentanoylamino}-pentanoylamino)-1-oxo-propylamino]-2-oxo-pentanoylamino}-methanesulfonic acid
CID 44397961
2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-azaspiro[3.5]nonane-3-carboxamide
CID 73348056
[(1R)-1-[[(2R)-3-cyclohexyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid
CID 164615471
[(1R)-2-cyclohexyl-1-[[(2R)-2-(pyrazine-2-carbonylamino)pentanoyl]amino]ethyl]boronic acid
CID 164623153
(2S)-2-Cyclohexyl-N-(2-pyrazinylcarbonyl)glycyl-3-methyl-L-valine
CID 49840888
N-[(1S)-1-[[(1S,2S)-1-[[(1S)-2-[[(1S)-3-(allylamino)-1-ethyl-2,3-dioxo-propyl]amino]-1-(cyclohexylmethyl)-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]-3-methyl-butyl]pyrazine-2-carboxamide
CID 504181
N-[(1S)-1-[[(1S,2S)-1-[[(1S)-1-(cyclohexylmethyl)-2-[[(1S)-1-ethyl-3-(ethylamino)-2,3-dioxo-propyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]-3-methyl-butyl]pyrazine-2-carboxamide
CID 504182
N-[(1S)-1-[[(1S,2S)-1-[[(1S)-1-(cyclohexylmethyl)-2-[[(1S)-1-ethyl-2,3-dioxo-3-(prop-2-ynylamino)propyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]-3-methyl-butyl]pyrazine-2-carboxamide
CID 504183
N-[(1S)-1-[[(1S,2S)-1-[[(1S)-1-(cyclohexylmethyl)-2-[[(1S)-3-(cyclopropylamino)-1-ethyl-2,3-dioxo-propyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]-3-methyl-butyl]pyrazine-2-carboxamide
CID 504184

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-2-oxopentanoyl]amino]acetic acid?
The IUPAC name of 2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-2-oxopentanoyl]amino]acetic acid (CID 504190) is 2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-2-oxopentanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-2-oxopentanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-2-oxopentanoyl]amino]acetic acid is CC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)[C@@H](C)CC)C(=O)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-2-oxopentanoyl]amino]acetic acid?
The InChIKey is MTSMEDVBUOTBEJ-DHXJALRNSA-N. The full InChI is InChI=1S/C33H51N7O8/c1-6-20(5)27(40-30(45)23(15-19(3)4)38-31(46)25-17-34-13-14-35-25)32(47)39-24(16-21-11-9-8-10-12-21)29(44)37-22(7-2)28(43)33(48)36-18-26(41)42/h13-14,17,19-24,27H,6-12,15-16,18H2,1-5H3,(H,36,48)(H,37,44)(H,38,46)(H,39,47)(H,40,45)(H,41,42)/t20-,22-,23-,24-,27-/m0/s1.
What are the key properties of 2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-2-oxopentanoyl]amino]acetic acid?
2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-2-oxopentanoyl]amino]acetic acid has a molecular weight of 673.81 g/mol, XLogP of 1.27, 19 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-2-oxopentanoyl]amino]acetic acid is sourced from PubChem (CID 504190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).