(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

C37H58N6O5 — CID 140717620

IUPAC(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
SMILESCC(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](N)C(C(N)=O)[C@@H](COc1cccnc1)C(C)C)C(C)C
InChIInChI=1S/C37H58N6O5/c1-22(2)17-30(41-31(44)18-23(3)4)36(46)43-34(25(7)8)37(47)42-29(19-26-13-10-9-11-14-26)33(38)32(35(39)45)28(24(5)6)21-48-27-15-12-16-40-20-27/h9-16,20,22-25,28-30,32-34H,17-19,21,38H2,1-8H3,(H2,39,45)(H,41,44)(H,42,47)(H,43,46)/t28-,29-,30-,32?,33+,34-/m0/s1
InChIKeyZAGHKONGMDWCNU-OOXWVDMISA-N
MW666.91 g/mol
LogP3.61
Rot. Bonds20

About (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

(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 (PubChem CID 140717620) has the molecular formula C37H58N6O5 and a molecular weight of 666.91 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID140717620
Molecular FormulaC37H58N6O5
Molecular Weight666.91 g/mol
Exact Mass666.45
IUPAC Name(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
SMILESCC(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](N)C(C(N)=O)[C@@H](COc1cccnc1)C(C)C)C(C)C
InChIInChI=1S/C37H58N6O5/c1-22(2)17-30(41-31(44)18-23(3)4)36(46)43-34(25(7)8)37(47)42-29(19-26-13-10-9-11-14-26)33(38)32(35(39)45)28(24(5)6)21-48-27-15-12-16-40-20-27/h9-16,20,22-25,28-30,32-34H,17-19,21,38H2,1-8H3,(H2,39,45)(H,41,44)(H,42,47)(H,43,46)/t28-,29-,30-,32?,33+,34-/m0/s1
InChIKeyZAGHKONGMDWCNU-OOXWVDMISA-N
XLogP3.61
TPSA178.53 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.91
LogP ≤ 53.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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
(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
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
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
4-methyl-2-(3-methylbutanoylamino)-N-[3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]pentanamide
CID 123512193
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 22659870
3-amino-4-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18254299
(2R)-N-[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[(2-hydroxyacetyl)amino]-4-methylpentanamide
CID 11513025
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 10282887
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 10304825

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](N)C(C(N)=O)[C@@H](COc1cccnc1)C(C)C)C(C)C.
What is the InChIKey of (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?
The InChIKey is ZAGHKONGMDWCNU-OOXWVDMISA-N. The full InChI is InChI=1S/C37H58N6O5/c1-22(2)17-30(41-31(44)18-23(3)4)36(46)43-34(25(7)8)37(47)42-29(19-26-13-10-9-11-14-26)33(38)32(35(39)45)28(24(5)6)21-48-27-15-12-16-40-20-27/h9-16,20,22-25,28-30,32-34H,17-19,21,38H2,1-8H3,(H2,39,45)(H,41,44)(H,42,47)(H,43,46)/t28-,29-,30-,32?,33+,34-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 666.91 g/mol, XLogP of 3.61, 20 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 140717620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).