(2S)-N-[(2S)-1-[[(2S,3S)-3-amino-5-[[(2R)-3-methyl-1-pyridin-3-yloxybutan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methyl-2-(3-methylpentanoylamino)pentanamide

C38H60N6O5 — CID 122470274

IUPAC(2S)-N-[(2S)-1-[[(2S,3S)-3-amino-5-[[(2R)-3-methyl-1-pyridin-3-yloxybutan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methyl-2-(3-methylpentanoylamino)pentanamide
SMILESCCC(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](N)CC(=O)N[C@@H](COc1cccnc1)C(C)C)C(C)C
InChIInChI=1S/C38H60N6O5/c1-9-27(8)19-34(45)41-32(18-24(2)3)37(47)44-36(26(6)7)38(48)43-31(20-28-14-11-10-12-15-28)30(39)21-35(46)42-33(25(4)5)23-49-29-16-13-17-40-22-29/h10-17,22,24-27,30-33,36H,9,18-21,23,39H2,1-8H3,(H,41,45)(H,42,46)(H,43,48)(H,44,47)/t27?,30-,31-,32-,33-,36-/m0/s1
InChIKeyULLIWVMHSMWJEF-IUSIVSPSSA-N
MW680.94 g/mol
LogP4.15
Rot. Bonds21

About (2S)-N-[(2S)-1-[[(2S,3S)-3-amino-5-[[(2R)-3-methyl-1-pyridin-3-yloxybutan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methyl-2-(3-methylpentanoylamino)pentanamide

(2S)-N-[(2S)-1-[[(2S,3S)-3-amino-5-[[(2R)-3-methyl-1-pyridin-3-yloxybutan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methyl-2-(3-methylpentanoylamino)pentanamide (PubChem CID 122470274) has the molecular formula C38H60N6O5 and a molecular weight of 680.94 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2S,3S)-3-amino-5-[[(2R)-3-methyl-1-pyridin-3-yloxybutan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methyl-2-(3-methylpentanoylamino)pentanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[[(2S,3S)-3-amino-5-[[(2R)-3-methyl-1-pyridin-3-yloxybutan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methyl-2-(3-methylpentanoylamino)pentanamide
PubChem CID122470274
Molecular FormulaC38H60N6O5
Molecular Weight680.94 g/mol
Exact Mass680.46
IUPAC Name(2S)-N-[(2S)-1-[[(2S,3S)-3-amino-5-[[(2R)-3-methyl-1-pyridin-3-yloxybutan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methyl-2-(3-methylpentanoylamino)pentanamide
SMILESCCC(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](N)CC(=O)N[C@@H](COc1cccnc1)C(C)C)C(C)C
InChIInChI=1S/C38H60N6O5/c1-9-27(8)19-34(45)41-32(18-24(2)3)37(47)44-36(26(6)7)38(48)43-31(20-28-14-11-10-12-15-28)30(39)21-35(46)42-33(25(4)5)23-49-29-16-13-17-40-22-29/h10-17,22,24-27,30-33,36H,9,18-21,23,39H2,1-8H3,(H,41,45)(H,42,46)(H,43,48)(H,44,47)/t27?,30-,31-,32-,33-,36-/m0/s1
InChIKeyULLIWVMHSMWJEF-IUSIVSPSSA-N
XLogP4.15
TPSA164.54 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.94
LogP ≤ 54.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2S)-N-[(2S)-1-[[(2S,3S)-3-amino-5-[[(2R)-3-methyl-1-pyridin-3-yloxybutan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methyl-2-(3-methylpentanoylamino)pentanamide with MolForge

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Related Compounds

(3S,4S)-3-amino-4-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]amino]-2-[(2S)-3-methyl-1-pyridin-3-yloxybutan-2-yl]-5-phenylpentanamide
CID 140717620
N-[1-[[(2S,3S)-3-amino-5-[[(2S)-1-(2,4-difluorophenoxy)-3-methylbutan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methyl-2-(3-methylbutanoylamino)pentanamide
CID 122447467
2-[[(2S,3S)-2-[[(3S,4S)-3-amino-4-[[4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 121342256
(2S)-2-[[(2S,3S)-2-[[3-amino-4-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 122447454
2-[[(2S,3S)-2-[[3-amino-4-[2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoylamino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 121342248
methyl (2S)-2-[[(2S)-2-[[(3S,4S)-3-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
CID 122470269
2-[[2-[[3-hydroxy-4-[[3-methyl-2-[[4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 123807497
(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methyl-N-pentan-3-ylpentanamide
CID 73055375
2-[[(2S,3S)-2-[[(3S,4S)-3-amino-4-[[2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-methylbutanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 121342216
2-[[(2S,3S)-2-[[(3S,4S)-3-amino-4-[[3-methyl-2-[[2-(2,4,5-trifluoro-3-methoxyphenyl)acetyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 121342189
(3S)-2-[(1S,2S)-1-hydroxy-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]amino]-3-phenylpropyl]-N'-pentan-3-yl-3-propan-2-ylbutanediamide
CID 140682654
(2S)-2-[[(2S,3S)-2-[[(3S,4S)-3-amino-4-[[(2S)-3-methyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 122447451

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[(2S,3S)-3-amino-5-[[(2R)-3-methyl-1-pyridin-3-yloxybutan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methyl-2-(3-methylpentanoylamino)pentanamide?
The IUPAC name of (2S)-N-[(2S)-1-[[(2S,3S)-3-amino-5-[[(2R)-3-methyl-1-pyridin-3-yloxybutan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methyl-2-(3-methylpentanoylamino)pentanamide (CID 122470274) is (2S)-N-[(2S)-1-[[(2S,3S)-3-amino-5-[[(2R)-3-methyl-1-pyridin-3-yloxybutan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methyl-2-(3-methylpentanoylamino)pentanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[[(2S,3S)-3-amino-5-[[(2R)-3-methyl-1-pyridin-3-yloxybutan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methyl-2-(3-methylpentanoylamino)pentanamide?
The canonical SMILES for (2S)-N-[(2S)-1-[[(2S,3S)-3-amino-5-[[(2R)-3-methyl-1-pyridin-3-yloxybutan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methyl-2-(3-methylpentanoylamino)pentanamide is CCC(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](N)CC(=O)N[C@@H](COc1cccnc1)C(C)C)C(C)C.
What is the InChIKey of (2S)-N-[(2S)-1-[[(2S,3S)-3-amino-5-[[(2R)-3-methyl-1-pyridin-3-yloxybutan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methyl-2-(3-methylpentanoylamino)pentanamide?
The InChIKey is ULLIWVMHSMWJEF-IUSIVSPSSA-N. The full InChI is InChI=1S/C38H60N6O5/c1-9-27(8)19-34(45)41-32(18-24(2)3)37(47)44-36(26(6)7)38(48)43-31(20-28-14-11-10-12-15-28)30(39)21-35(46)42-33(25(4)5)23-49-29-16-13-17-40-22-29/h10-17,22,24-27,30-33,36H,9,18-21,23,39H2,1-8H3,(H,41,45)(H,42,46)(H,43,48)(H,44,47)/t27?,30-,31-,32-,33-,36-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[[(2S,3S)-3-amino-5-[[(2R)-3-methyl-1-pyridin-3-yloxybutan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methyl-2-(3-methylpentanoylamino)pentanamide?
(2S)-N-[(2S)-1-[[(2S,3S)-3-amino-5-[[(2R)-3-methyl-1-pyridin-3-yloxybutan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methyl-2-(3-methylpentanoylamino)pentanamide has a molecular weight of 680.94 g/mol, XLogP of 4.15, 21 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[[(2S,3S)-3-amino-5-[[(2R)-3-methyl-1-pyridin-3-yloxybutan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methyl-2-(3-methylpentanoylamino)pentanamide is sourced from PubChem (CID 122470274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).