(2R)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-3-[4-(3-methylbutoxy)phenyl]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-(phenylmethoxycarbonylamino)butanoic acid

C33H48N4O7 — CID 18601538

IUPAC(2R)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-3-[4-(3-methylbutoxy)phenyl]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-(phenylmethoxycarbonylamino)butanoic acid
SMILESCNC(=O)[C@H](Cc1ccc(OCCC(C)C)cc1)NC(=O)[C@H](CC(C)C)N[C@H](CCNC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C33H48N4O7/c1-22(2)16-18-43-26-13-11-24(12-14-26)20-29(30(38)34-5)37-31(39)28(19-23(3)4)36-27(32(40)41)15-17-35-33(42)44-21-25-9-7-6-8-10-25/h6-14,22-23,27-29,36H,15-21H2,1-5H3,(H,34,38)(H,35,42)(H,37,39)(H,40,41)/t27-,28+,29+/m1/s1
InChIKeyVCDSSJFRNPPDIH-ULNSLHSMSA-N
MW612.77 g/mol
LogP3.66
Rot. Bonds19

About (2R)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-3-[4-(3-methylbutoxy)phenyl]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-(phenylmethoxycarbonylamino)butanoic acid

(2R)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-3-[4-(3-methylbutoxy)phenyl]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 18601538) has the molecular formula C33H48N4O7 and a molecular weight of 612.77 g/mol. Its IUPAC name is (2R)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-3-[4-(3-methylbutoxy)phenyl]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-3-[4-(3-methylbutoxy)phenyl]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-(phenylmethoxycarbonylamino)butanoic acid
PubChem CID18601538
Molecular FormulaC33H48N4O7
Molecular Weight612.77 g/mol
Exact Mass612.35
IUPAC Name(2R)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-3-[4-(3-methylbutoxy)phenyl]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-(phenylmethoxycarbonylamino)butanoic acid
SMILESCNC(=O)[C@H](Cc1ccc(OCCC(C)C)cc1)NC(=O)[C@H](CC(C)C)N[C@H](CCNC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C33H48N4O7/c1-22(2)16-18-43-26-13-11-24(12-14-26)20-29(30(38)34-5)37-31(39)28(19-23(3)4)36-27(32(40)41)15-17-35-33(42)44-21-25-9-7-6-8-10-25/h6-14,22-23,27-29,36H,15-21H2,1-5H3,(H,34,38)(H,35,42)(H,37,39)(H,40,41)/t27-,28+,29+/m1/s1
InChIKeyVCDSSJFRNPPDIH-ULNSLHSMSA-N
XLogP3.66
TPSA155.09 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.77
LogP ≤ 53.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2R)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-3-[4-(3-methylbutoxy)phenyl]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-(phenylmethoxycarbonylamino)butanoic acid with MolForge

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Related Compounds

(2S)-2-[[(1R)-1-carboxy-3-(phenylmethoxycarbonylamino)propyl]amino]-4-methylpentanoic acid
CID 70521661
(2R)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-(naphthalene-2-carbonylamino)butanoic acid
CID 10370227
(2S)-2-[[(2S)-3-(4-butoxyphenyl)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]-3-methylbutanoic acid
CID 175929334
(2R)-4-(1,3-dioxo-5-propoxyisoindol-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid
CID 10438212
CID 67335724
CID 67335724
benzyl N-[1-oxo-1-(2-phenoxyethylamino)-3-phenylpropan-2-yl]carbamate
CID 2973242
(2S)-2-[[(2S)-4-methyl-2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 10461620
(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 6917545
tert-butyl (2R)-4-[bis(phenylmethoxycarbonyl)amino]-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoate
CID 10078561
(2R)-N-[(2S)-3-(4-cyanophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-methyl-2-(2-methylpropyl)-N'-phenylmethoxybutanediamide
CID 11145249
benzyl N-[(2R)-4-amino-1-[[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 7224871
4-methyl-2-[2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoylamino]pentanoic acid
CID 70145371

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-3-[4-(3-methylbutoxy)phenyl]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-(phenylmethoxycarbonylamino)butanoic acid?
The IUPAC name of (2R)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-3-[4-(3-methylbutoxy)phenyl]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-(phenylmethoxycarbonylamino)butanoic acid (CID 18601538) is (2R)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-3-[4-(3-methylbutoxy)phenyl]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-(phenylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-3-[4-(3-methylbutoxy)phenyl]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-(phenylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-3-[4-(3-methylbutoxy)phenyl]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-(phenylmethoxycarbonylamino)butanoic acid is CNC(=O)[C@H](Cc1ccc(OCCC(C)C)cc1)NC(=O)[C@H](CC(C)C)N[C@H](CCNC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-3-[4-(3-methylbutoxy)phenyl]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-(phenylmethoxycarbonylamino)butanoic acid?
The InChIKey is VCDSSJFRNPPDIH-ULNSLHSMSA-N. The full InChI is InChI=1S/C33H48N4O7/c1-22(2)16-18-43-26-13-11-24(12-14-26)20-29(30(38)34-5)37-31(39)28(19-23(3)4)36-27(32(40)41)15-17-35-33(42)44-21-25-9-7-6-8-10-25/h6-14,22-23,27-29,36H,15-21H2,1-5H3,(H,34,38)(H,35,42)(H,37,39)(H,40,41)/t27-,28+,29+/m1/s1.
What are the key properties of (2R)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-3-[4-(3-methylbutoxy)phenyl]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-(phenylmethoxycarbonylamino)butanoic acid?
(2R)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-3-[4-(3-methylbutoxy)phenyl]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 612.77 g/mol, XLogP of 3.66, 19 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-3-[4-(3-methylbutoxy)phenyl]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 18601538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).