(2S)-2-[[(2S)-2-[[(3S)-2-hydroxy-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-methylhexyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid

C29H52N6O7 — CID 70452359

IUPAC(2S)-2-[[(2S)-2-[[(3S)-2-hydroxy-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-methylhexyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C[C@H](NCC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C29H52N6O7/c1-16(2)10-20(23(36)14-31-21(11-17(3)4)25(37)35-24(18(5)6)27(39)40)33-26(38)22(12-19-13-30-15-32-19)34-28(41)42-29(7,8)9/h13,15-18,20-24,31,36H,10-12,14H2,1-9H3,(H,30,32)(H,33,38)(H,34,41)(H,35,37)(H,39,40)/t20-,21-,22-,23?,24-/m0/s1
InChIKeyZGZQSSMKCBAOKI-ROAXMFLYSA-N
MW596.77 g/mol
LogP1.97
Rot. Bonds17

About (2S)-2-[[(2S)-2-[[(3S)-2-hydroxy-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-methylhexyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S)-2-[[(3S)-2-hydroxy-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-methylhexyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid (PubChem CID 70452359) has the molecular formula C29H52N6O7 and a molecular weight of 596.77 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(3S)-2-hydroxy-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-methylhexyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(3S)-2-hydroxy-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-methylhexyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
PubChem CID70452359
Molecular FormulaC29H52N6O7
Molecular Weight596.77 g/mol
Exact Mass596.39
IUPAC Name(2S)-2-[[(2S)-2-[[(3S)-2-hydroxy-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-methylhexyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C[C@H](NCC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C29H52N6O7/c1-16(2)10-20(23(36)14-31-21(11-17(3)4)25(37)35-24(18(5)6)27(39)40)33-26(38)22(12-19-13-30-15-32-19)34-28(41)42-29(7,8)9/h13,15-18,20-24,31,36H,10-12,14H2,1-9H3,(H,30,32)(H,33,38)(H,34,41)(H,35,37)(H,39,40)/t20-,21-,22-,23?,24-/m0/s1
InChIKeyZGZQSSMKCBAOKI-ROAXMFLYSA-N
XLogP1.97
TPSA194.77 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.77
LogP ≤ 51.97
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[(2S)-2-[[(3S)-2-hydroxy-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-methylhexyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S)-1-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-2-hydroxy-5-methylhexan-3-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 70460518
tert-butyl N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 10096699
tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S)-2-hydroxy-5-methyl-1-(1,3-thiazol-2-ylsulfanyl)hexan-3-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 14696165
2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 22705678
(2S)-3-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoic acid
CID 14446073
2-[[3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfanylbutanoic acid
CID 78480744
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18500424
tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S,3R)-2-benzyl-5-oxopyrrolidin-3-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 67863519
tert-butyl N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 18645442
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid
CID 18748471
tert-butyl N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 57199691
methyl (2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate
CID 91978535

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(3S)-2-hydroxy-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-methylhexyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(3S)-2-hydroxy-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-methylhexyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid (CID 70452359) is (2S)-2-[[(2S)-2-[[(3S)-2-hydroxy-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-methylhexyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(3S)-2-hydroxy-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-methylhexyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(3S)-2-hydroxy-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-methylhexyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid is CC(C)C[C@H](NCC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(3S)-2-hydroxy-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-methylhexyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid?
The InChIKey is ZGZQSSMKCBAOKI-ROAXMFLYSA-N. The full InChI is InChI=1S/C29H52N6O7/c1-16(2)10-20(23(36)14-31-21(11-17(3)4)25(37)35-24(18(5)6)27(39)40)33-26(38)22(12-19-13-30-15-32-19)34-28(41)42-29(7,8)9/h13,15-18,20-24,31,36H,10-12,14H2,1-9H3,(H,30,32)(H,33,38)(H,34,41)(H,35,37)(H,39,40)/t20-,21-,22-,23?,24-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(3S)-2-hydroxy-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-methylhexyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(2S)-2-[[(3S)-2-hydroxy-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-methylhexyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid has a molecular weight of 596.77 g/mol, XLogP of 1.97, 17 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(3S)-2-hydroxy-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-methylhexyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 70452359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).