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

C32H50N4O8 — CID 10232755

IUPACbutyl (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
SMILESCCCCOC(=O)CC[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@H](C=O)CC(C)C
InChIInChI=1S/C32H50N4O8/c1-7-9-17-43-27(38)16-15-26(30(40)33-23(6)29(39)34-25(19-37)18-21(3)4)35-31(41)28(22(5)8-2)36-32(42)44-20-24-13-11-10-12-14-24/h10-14,19,21-23,25-26,28H,7-9,15-18,20H2,1-6H3,(H,33,40)(H,34,39)(H,35,41)(H,36,42)/t22-,23-,25-,26-,28-/m0/s1
InChIKeyCEVQBJYRXJTWNB-KJVKQJMHSA-N
MW618.77 g/mol
LogP3.17
Rot. Bonds20

About 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

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 (PubChem CID 10232755) has the molecular formula C32H50N4O8 and a molecular weight of 618.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebutyl (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
PubChem CID10232755
Molecular FormulaC32H50N4O8
Molecular Weight618.77 g/mol
Exact Mass618.36
IUPAC Namebutyl (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
SMILESCCCCOC(=O)CC[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@H](C=O)CC(C)C
InChIInChI=1S/C32H50N4O8/c1-7-9-17-43-27(38)16-15-26(30(40)33-23(6)29(39)34-25(19-37)18-21(3)4)35-31(41)28(22(5)8-2)36-32(42)44-20-24-13-11-10-12-14-24/h10-14,19,21-23,25-26,28H,7-9,15-18,20H2,1-6H3,(H,33,40)(H,34,39)(H,35,41)(H,36,42)/t22-,23-,25-,26-,28-/m0/s1
InChIKeyCEVQBJYRXJTWNB-KJVKQJMHSA-N
XLogP3.17
TPSA169.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds20
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'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
benzyl N-[(2R)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 15296014
benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 11754711
benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-(1-oxopentan-2-ylamino)pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 53230012
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 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
benzyl N-[(2S,3S)-1-[[(2S)-1-[[6-hydroxy-7-[[(2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]undecan-5-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 10795874
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 45481897
benzyl (4S)-5-oxo-5-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propan-2-yl]amino]-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate
CID 51056041
benzyl (2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 92643304
5-butoxy-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 71289865
ethyl (2S)-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 15384115

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCOC(=O)CC[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@H](C=O)CC(C)C.
What is the InChIKey of 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?
The InChIKey is CEVQBJYRXJTWNB-KJVKQJMHSA-N. The full InChI is InChI=1S/C32H50N4O8/c1-7-9-17-43-27(38)16-15-26(30(40)33-23(6)29(39)34-25(19-37)18-21(3)4)35-31(41)28(22(5)8-2)36-32(42)44-20-24-13-11-10-12-14-24/h10-14,19,21-23,25-26,28H,7-9,15-18,20H2,1-6H3,(H,33,40)(H,34,39)(H,35,41)(H,36,42)/t22-,23-,25-,26-,28-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 618.77 g/mol, XLogP of 3.17, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10232755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).