tert-butyl (4S)-5-[[(2S)-1-[(4-methyl-1-oxopentan-2-yl)amino]-1-oxopropan-2-yl]amino]-4-[[(3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoate

C32H50N4O8 — CID 134694219

IUPACtert-butyl (4S)-5-[[(2S)-1-[(4-methyl-1-oxopentan-2-yl)amino]-1-oxopropan-2-yl]amino]-4-[[(3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoate
SMILESCC[C@H](C)C(NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)NC(C=O)CC(C)C
InChIInChI=1S/C32H50N4O8/c1-9-21(4)27(36-31(42)43-19-23-13-11-10-12-14-23)30(41)35-25(15-16-26(38)44-32(6,7)8)29(40)33-22(5)28(39)34-24(18-37)17-20(2)3/h10-14,18,20-22,24-25,27H,9,15-17,19H2,1-8H3,(H,33,40)(H,34,39)(H,35,41)(H,36,42)/t21-,22-,24?,25-,27?/m0/s1
InChIKeyTYFTWYMXUWCOOB-LXSWVGFXSA-N
MW618.77 g/mol
LogP3.17
Rot. Bonds17

About tert-butyl (4S)-5-[[(2S)-1-[(4-methyl-1-oxopentan-2-yl)amino]-1-oxopropan-2-yl]amino]-4-[[(3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoate

tert-butyl (4S)-5-[[(2S)-1-[(4-methyl-1-oxopentan-2-yl)amino]-1-oxopropan-2-yl]amino]-4-[[(3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoate (PubChem CID 134694219) has the molecular formula C32H50N4O8 and a molecular weight of 618.77 g/mol. Its IUPAC name is tert-butyl (4S)-5-[[(2S)-1-[(4-methyl-1-oxopentan-2-yl)amino]-1-oxopropan-2-yl]amino]-4-[[(3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl (4S)-5-[[(2S)-1-[(4-methyl-1-oxopentan-2-yl)amino]-1-oxopropan-2-yl]amino]-4-[[(3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoate
PubChem CID134694219
Molecular FormulaC32H50N4O8
Molecular Weight618.77 g/mol
Exact Mass618.36
IUPAC Nametert-butyl (4S)-5-[[(2S)-1-[(4-methyl-1-oxopentan-2-yl)amino]-1-oxopropan-2-yl]amino]-4-[[(3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoate
SMILESCC[C@H](C)C(NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)NC(C=O)CC(C)C
InChIInChI=1S/C32H50N4O8/c1-9-21(4)27(36-31(42)43-19-23-13-11-10-12-14-23)30(41)35-25(15-16-26(38)44-32(6,7)8)29(40)33-22(5)28(39)34-24(18-37)17-20(2)3/h10-14,18,20-22,24-25,27H,9,15-17,19H2,1-8H3,(H,33,40)(H,34,39)(H,35,41)(H,36,42)/t21-,22-,24?,25-,27?/m0/s1
InChIKeyTYFTWYMXUWCOOB-LXSWVGFXSA-N
XLogP3.17
TPSA169.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.77
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl (4S)-5-[[(2S)-1-[(4-methyl-1-oxopentan-2-yl)amino]-1-oxopropan-2-yl]amino]-4-[[(3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoate with MolForge

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Related Compounds

butyl (4S)-5-[[(2S)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoate
CID 10232755
benzyl (4R)-5-amino-4-[[(2R)-4-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]-5-oxopentanoate
CID 98607552
benzyl N-[(2R)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 15296014
tert-butyl (4S)-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 14824325
benzyl N-[(2R)-4-methyl-1-[[(2S)-4-methyl-1-[[(2R)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 45104083
benzyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]pentanoate
CID 129440598
benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxobutan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 59117854
ditert-butyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]pentanedioate
CID 15017960
tert-butyl (4S)-5-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 12944630
tert-butyl (4S)-5-oxo-5-[(2-oxo-2-prop-2-enoxyethyl)amino]-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate
CID 134322954
benzyl (2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 92643304
(2S)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutanoic acid
CID 176720920

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-5-[[(2S)-1-[(4-methyl-1-oxopentan-2-yl)amino]-1-oxopropan-2-yl]amino]-4-[[(3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoate?
The IUPAC name of tert-butyl (4S)-5-[[(2S)-1-[(4-methyl-1-oxopentan-2-yl)amino]-1-oxopropan-2-yl]amino]-4-[[(3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoate (CID 134694219) is tert-butyl (4S)-5-[[(2S)-1-[(4-methyl-1-oxopentan-2-yl)amino]-1-oxopropan-2-yl]amino]-4-[[(3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoate.
What is the SMILES notation for tert-butyl (4S)-5-[[(2S)-1-[(4-methyl-1-oxopentan-2-yl)amino]-1-oxopropan-2-yl]amino]-4-[[(3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoate?
The canonical SMILES for tert-butyl (4S)-5-[[(2S)-1-[(4-methyl-1-oxopentan-2-yl)amino]-1-oxopropan-2-yl]amino]-4-[[(3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoate is CC[C@H](C)C(NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)NC(C=O)CC(C)C.
What is the InChIKey of tert-butyl (4S)-5-[[(2S)-1-[(4-methyl-1-oxopentan-2-yl)amino]-1-oxopropan-2-yl]amino]-4-[[(3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoate?
The InChIKey is TYFTWYMXUWCOOB-LXSWVGFXSA-N. The full InChI is InChI=1S/C32H50N4O8/c1-9-21(4)27(36-31(42)43-19-23-13-11-10-12-14-23)30(41)35-25(15-16-26(38)44-32(6,7)8)29(40)33-22(5)28(39)34-24(18-37)17-20(2)3/h10-14,18,20-22,24-25,27H,9,15-17,19H2,1-8H3,(H,33,40)(H,34,39)(H,35,41)(H,36,42)/t21-,22-,24?,25-,27?/m0/s1.
What are the key properties of tert-butyl (4S)-5-[[(2S)-1-[(4-methyl-1-oxopentan-2-yl)amino]-1-oxopropan-2-yl]amino]-4-[[(3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoate?
tert-butyl (4S)-5-[[(2S)-1-[(4-methyl-1-oxopentan-2-yl)amino]-1-oxopropan-2-yl]amino]-4-[[(3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoate has a molecular weight of 618.77 g/mol, XLogP of 3.17, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-5-[[(2S)-1-[(4-methyl-1-oxopentan-2-yl)amino]-1-oxopropan-2-yl]amino]-4-[[(3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoate is sourced from PubChem (CID 134694219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).