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

C33H51N7O8 — CID 23517307

IUPAC2-[[(3S)-3-aminopentanoyl]-[(2S)-3-cyclohexyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-2-oxoacetic acid
SMILESCC[C@H](N)CC(=O)N(C(=O)C(=O)O)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)[C@@H](C)CC
InChIInChI=1S/C33H51N7O8/c1-6-20(5)27(39-28(42)23(15-19(3)4)37-29(43)25-18-35-13-14-36-25)30(44)38-24(16-21-11-9-8-10-12-21)31(45)40(32(46)33(47)48)26(41)17-22(34)7-2/h13-14,18-24,27H,6-12,15-17,34H2,1-5H3,(H,37,43)(H,38,44)(H,39,42)(H,47,48)/t20-,22-,23-,24-,27-/m0/s1
InChIKeyGZYJUMHSFSEZFH-DHXJALRNSA-N
MW673.81 g/mol
LogP1.70
Rot. Bonds16

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

2-[[(3S)-3-aminopentanoyl]-[(2S)-3-cyclohexyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-2-oxoacetic acid (PubChem CID 23517307) has the molecular formula C33H51N7O8 and a molecular weight of 673.81 g/mol. Its IUPAC name is 2-[[(3S)-3-aminopentanoyl]-[(2S)-3-cyclohexyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[[(3S)-3-aminopentanoyl]-[(2S)-3-cyclohexyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-2-oxoacetic acid
PubChem CID23517307
Molecular FormulaC33H51N7O8
Molecular Weight673.81 g/mol
Exact Mass673.38
IUPAC Name2-[[(3S)-3-aminopentanoyl]-[(2S)-3-cyclohexyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-2-oxoacetic acid
SMILESCC[C@H](N)CC(=O)N(C(=O)C(=O)O)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)[C@@H](C)CC
InChIInChI=1S/C33H51N7O8/c1-6-20(5)27(39-28(42)23(15-19(3)4)37-29(43)25-18-35-13-14-36-25)30(44)38-24(16-21-11-9-8-10-12-21)31(45)40(32(46)33(47)48)26(41)17-22(34)7-2/h13-14,18-24,27H,6-12,15-17,34H2,1-5H3,(H,37,43)(H,38,44)(H,39,42)(H,47,48)/t20-,22-,23-,24-,27-/m0/s1
InChIKeyGZYJUMHSFSEZFH-DHXJALRNSA-N
XLogP1.70
TPSA230.85 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.81
LogP ≤ 51.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Related Compounds

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CID 91398343
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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-3-aminopentanoyl]-[(2S)-3-cyclohexyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-2-oxoacetic acid?
The IUPAC name of 2-[[(3S)-3-aminopentanoyl]-[(2S)-3-cyclohexyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-2-oxoacetic acid (CID 23517307) is 2-[[(3S)-3-aminopentanoyl]-[(2S)-3-cyclohexyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[[(3S)-3-aminopentanoyl]-[(2S)-3-cyclohexyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-2-oxoacetic acid?
The canonical SMILES for 2-[[(3S)-3-aminopentanoyl]-[(2S)-3-cyclohexyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-2-oxoacetic acid is CC[C@H](N)CC(=O)N(C(=O)C(=O)O)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)[C@@H](C)CC.
What is the InChIKey of 2-[[(3S)-3-aminopentanoyl]-[(2S)-3-cyclohexyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-2-oxoacetic acid?
The InChIKey is GZYJUMHSFSEZFH-DHXJALRNSA-N. The full InChI is InChI=1S/C33H51N7O8/c1-6-20(5)27(39-28(42)23(15-19(3)4)37-29(43)25-18-35-13-14-36-25)30(44)38-24(16-21-11-9-8-10-12-21)31(45)40(32(46)33(47)48)26(41)17-22(34)7-2/h13-14,18-24,27H,6-12,15-17,34H2,1-5H3,(H,37,43)(H,38,44)(H,39,42)(H,47,48)/t20-,22-,23-,24-,27-/m0/s1.
What are the key properties of 2-[[(3S)-3-aminopentanoyl]-[(2S)-3-cyclohexyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-2-oxoacetic acid?
2-[[(3S)-3-aminopentanoyl]-[(2S)-3-cyclohexyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-2-oxoacetic acid has a molecular weight of 673.81 g/mol, XLogP of 1.70, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-3-aminopentanoyl]-[(2S)-3-cyclohexyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-2-oxoacetic acid is sourced from PubChem (CID 23517307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).