benzyl (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[2-[ethyl(4-pyridin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoate

C33H39N5O6 — CID 70022800

IUPACbenzyl (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[2-[ethyl(4-pyridin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoate
SMILESCCN(CC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(=O)CCCc1ccncc1
InChIInChI=1S/C33H39N5O6/c1-2-38(30(40)15-9-14-24-16-18-35-19-17-24)22-29(39)36-28(21-31(41)44-23-26-12-7-4-8-13-26)33(43)37-27(32(34)42)20-25-10-5-3-6-11-25/h3-8,10-13,16-19,27-28H,2,9,14-15,20-23H2,1H3,(H2,34,42)(H,36,39)(H,37,43)/t27-,28-/m0/s1
InChIKeyPMSHCWNLEOYZEG-NSOVKSMOSA-N
MW601.70 g/mol
LogP2.08
Rot. Bonds17

About benzyl (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[2-[ethyl(4-pyridin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoate

benzyl (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[2-[ethyl(4-pyridin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoate (PubChem CID 70022800) has the molecular formula C33H39N5O6 and a molecular weight of 601.70 g/mol. Its IUPAC name is benzyl (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[2-[ethyl(4-pyridin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Namebenzyl (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[2-[ethyl(4-pyridin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoate
PubChem CID70022800
Molecular FormulaC33H39N5O6
Molecular Weight601.70 g/mol
Exact Mass601.29
IUPAC Namebenzyl (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[2-[ethyl(4-pyridin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoate
SMILESCCN(CC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(=O)CCCc1ccncc1
InChIInChI=1S/C33H39N5O6/c1-2-38(30(40)15-9-14-24-16-18-35-19-17-24)22-29(39)36-28(21-31(41)44-23-26-12-7-4-8-13-26)33(43)37-27(32(34)42)20-25-10-5-3-6-11-25/h3-8,10-13,16-19,27-28H,2,9,14-15,20-23H2,1H3,(H2,34,42)(H,36,39)(H,37,43)/t27-,28-/m0/s1
InChIKeyPMSHCWNLEOYZEG-NSOVKSMOSA-N
XLogP2.08
TPSA160.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.70
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze benzyl (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[2-[ethyl(4-pyridin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoate with MolForge

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Related Compounds

(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid
CID 20639626
benzyl N-[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate
CID 44724470
benzyl (3S)-3-(3-aminopropanoylamino)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]butanoate
CID 10369751
benzyl (3R)-3-[(2-aminoacetyl)amino]-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]butanoate
CID 16735591
(2S)-2-[[(2S)-4-amino-2-[[16-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-4-phenylbutanoic acid
CID 11366374
benzyl N-[(2S)-1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 177394473
benzyl (3R)-3-[[(4S)-1-[[(2S)-1-amino-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]carbamoyl]-5-methylhexanoate
CID 158765765
benzyl (3R)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 26791006
pyridin-4-ylmethyl 3-hydroxy-4-phenylbutanoate
CID 154617676
5-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-5-oxopentanoic acid
CID 123313269
benzyl 4-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 5322360
(2S)-2-[[(2S)-4-amino-2-[[16-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 11422977

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[2-[ethyl(4-pyridin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoate?
The IUPAC name of benzyl (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[2-[ethyl(4-pyridin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoate (CID 70022800) is benzyl (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[2-[ethyl(4-pyridin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoate.
What is the SMILES notation for benzyl (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[2-[ethyl(4-pyridin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoate?
The canonical SMILES for benzyl (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[2-[ethyl(4-pyridin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoate is CCN(CC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(=O)CCCc1ccncc1.
What is the InChIKey of benzyl (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[2-[ethyl(4-pyridin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoate?
The InChIKey is PMSHCWNLEOYZEG-NSOVKSMOSA-N. The full InChI is InChI=1S/C33H39N5O6/c1-2-38(30(40)15-9-14-24-16-18-35-19-17-24)22-29(39)36-28(21-31(41)44-23-26-12-7-4-8-13-26)33(43)37-27(32(34)42)20-25-10-5-3-6-11-25/h3-8,10-13,16-19,27-28H,2,9,14-15,20-23H2,1H3,(H2,34,42)(H,36,39)(H,37,43)/t27-,28-/m0/s1.
What are the key properties of benzyl (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[2-[ethyl(4-pyridin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoate?
benzyl (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[2-[ethyl(4-pyridin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoate has a molecular weight of 601.70 g/mol, XLogP of 2.08, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[2-[ethyl(4-pyridin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoate is sourced from PubChem (CID 70022800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).