tert-butyl N-[(2S)-1-[[(2S)-1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(3-hydroxypropanoylamino)-1-oxopropan-2-yl]carbamate

C24H36N6O8 — CID 10896797

IUPACtert-butyl N-[(2S)-1-[[(2S)-1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(3-hydroxypropanoylamino)-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CNC(=O)CCO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCC(N)=O
InChIInChI=1S/C24H36N6O8/c1-24(2,3)38-23(37)30-17(12-26-19(33)9-10-31)22(36)29-16(11-15-7-5-4-6-8-15)21(35)28-14-20(34)27-13-18(25)32/h4-8,16-17,31H,9-14H2,1-3H3,(H2,25,32)(H,26,33)(H,27,34)(H,28,35)(H,29,36)(H,30,37)/t16-,17-/m0/s1
InChIKeyROLOJZNAWKVRJC-IRXDYDNUSA-N
MW536.59 g/mol
LogP-2.18
Rot. Bonds14

About tert-butyl N-[(2S)-1-[[(2S)-1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(3-hydroxypropanoylamino)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S)-1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(3-hydroxypropanoylamino)-1-oxopropan-2-yl]carbamate (PubChem CID 10896797) has the molecular formula C24H36N6O8 and a molecular weight of 536.59 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(3-hydroxypropanoylamino)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(2S)-1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(3-hydroxypropanoylamino)-1-oxopropan-2-yl]carbamate
PubChem CID10896797
Molecular FormulaC24H36N6O8
Molecular Weight536.59 g/mol
Exact Mass536.26
IUPAC Nametert-butyl N-[(2S)-1-[[(2S)-1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(3-hydroxypropanoylamino)-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CNC(=O)CCO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCC(N)=O
InChIInChI=1S/C24H36N6O8/c1-24(2,3)38-23(37)30-17(12-26-19(33)9-10-31)22(36)29-16(11-15-7-5-4-6-8-15)21(35)28-14-20(34)27-13-18(25)32/h4-8,16-17,31H,9-14H2,1-3H3,(H2,25,32)(H,26,33)(H,27,34)(H,28,35)(H,29,36)(H,30,37)/t16-,17-/m0/s1
InChIKeyROLOJZNAWKVRJC-IRXDYDNUSA-N
XLogP-2.18
TPSA218.05 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.59
LogP ≤ 5-2.18
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(2S)-1-[[(2S)-1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(3-hydroxypropanoylamino)-1-oxopropan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-phenyl-1-sulfanylidenepropan-2-yl]carbamate
CID 10696231
tert-butyl N-[(2S)-1-[[2-[[2-[[(2R)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 98276892
2,3-bis[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoic acid
CID 21148026
2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetic acid
CID 7014899
methyl (2S)-2-[[(2S)-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 98142265
methyl (2R)-2-[[(2R)-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 98142268
tert-butyl N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 14654683
methyl (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 11285332
2-[[(2S)-2-[[2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 139455877
2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate
CID 7014898
tert-butyl N-[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15929386
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 101197830

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(3-hydroxypropanoylamino)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(3-hydroxypropanoylamino)-1-oxopropan-2-yl]carbamate (CID 10896797) is tert-butyl N-[(2S)-1-[[(2S)-1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(3-hydroxypropanoylamino)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(3-hydroxypropanoylamino)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(3-hydroxypropanoylamino)-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CNC(=O)CCO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCC(N)=O.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(3-hydroxypropanoylamino)-1-oxopropan-2-yl]carbamate?
The InChIKey is ROLOJZNAWKVRJC-IRXDYDNUSA-N. The full InChI is InChI=1S/C24H36N6O8/c1-24(2,3)38-23(37)30-17(12-26-19(33)9-10-31)22(36)29-16(11-15-7-5-4-6-8-15)21(35)28-14-20(34)27-13-18(25)32/h4-8,16-17,31H,9-14H2,1-3H3,(H2,25,32)(H,26,33)(H,27,34)(H,28,35)(H,29,36)(H,30,37)/t16-,17-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(3-hydroxypropanoylamino)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(2S)-1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(3-hydroxypropanoylamino)-1-oxopropan-2-yl]carbamate has a molecular weight of 536.59 g/mol, XLogP of -2.18, 14 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(2S)-1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(3-hydroxypropanoylamino)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 10896797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).