benzyl N-[(2S,3R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate

C25H30N4O4 — CID 92642195

IUPACbenzyl N-[(2S,3R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCC[C@@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIInChI=1S/C25H30N4O4/c1-3-16(2)22(29-25(32)33-15-17-9-5-4-6-10-17)24(31)28-21(23(26)30)13-18-14-27-20-12-8-7-11-19(18)20/h4-12,14,16,21-22,27H,3,13,15H2,1-2H3,(H2,26,30)(H,28,31)(H,29,32)/t16-,21+,22+/m1/s1
InChIKeyJNSOAQSCARXTGJ-XGRCMKMKSA-N
MW450.54 g/mol
LogP3.02
Rot. Bonds10

About benzyl N-[(2S,3R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S,3R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 92642195) has the molecular formula C25H30N4O4 and a molecular weight of 450.54 g/mol. Its IUPAC name is benzyl N-[(2S,3R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S,3R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
PubChem CID92642195
Molecular FormulaC25H30N4O4
Molecular Weight450.54 g/mol
Exact Mass450.23
IUPAC Namebenzyl N-[(2S,3R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCC[C@@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIInChI=1S/C25H30N4O4/c1-3-16(2)22(29-25(32)33-15-17-9-5-4-6-10-17)24(31)28-21(23(26)30)13-18-14-27-20-12-8-7-11-19(18)20/h4-12,14,16,21-22,27H,3,13,15H2,1-2H3,(H2,26,30)(H,28,31)(H,29,32)/t16-,21+,22+/m1/s1
InChIKeyJNSOAQSCARXTGJ-XGRCMKMKSA-N
XLogP3.02
TPSA126.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze benzyl N-[(2S,3R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

benzyl N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 21074407
benzyl N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 21074410
benzyl N-[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 92842715
benzyl N-[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 90900664
benzyl N-[(2R,3S)-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 71609609
tert-butyl N-[1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 3608512
benzyl N-[(2S)-1-(butan-2-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 24638515
benzyl 2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 3704097
(2R)-3-(1H-indol-3-yl)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 86308239
methyl 2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 67908238
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 14160293
benzyl N-[(2R)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamate
CID 40987693

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S,3R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 92642195) is benzyl N-[(2S,3R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S,3R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S,3R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is CC[C@@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O.
What is the InChIKey of benzyl N-[(2S,3R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is JNSOAQSCARXTGJ-XGRCMKMKSA-N. The full InChI is InChI=1S/C25H30N4O4/c1-3-16(2)22(29-25(32)33-15-17-9-5-4-6-10-17)24(31)28-21(23(26)30)13-18-14-27-20-12-8-7-11-19(18)20/h4-12,14,16,21-22,27H,3,13,15H2,1-2H3,(H2,26,30)(H,28,31)(H,29,32)/t16-,21+,22+/m1/s1.
What are the key properties of benzyl N-[(2S,3R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S,3R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 450.54 g/mol, XLogP of 3.02, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S,3R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 92642195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).