tert-butyl N-[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]-N-[(2S)-2-(methylamino)-3-phenylpropanoyl]carbamate

C29H39N5O7 — CID 70574783

IUPACtert-butyl N-[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]-N-[(2S)-2-(methylamino)-3-phenylpropanoyl]carbamate
SMILESCN[C@@H](Cc1ccccc1)C(=O)N(C(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C29H39N5O7/c1-18(33-26(38)22(30)15-20-11-13-21(35)14-12-20)25(37)32-17-24(36)34(28(40)41-29(2,3)4)27(39)23(31-5)16-19-9-7-6-8-10-19/h6-14,18,22-23,31,35H,15-17,30H2,1-5H3,(H,32,37)(H,33,38)/t18-,22+,23+/m1/s1
InChIKeyOPKJYJTUWVSHPS-LEOXJPRUSA-N
MW569.66 g/mol
LogP1.00
Rot. Bonds11

About tert-butyl N-[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]-N-[(2S)-2-(methylamino)-3-phenylpropanoyl]carbamate

tert-butyl N-[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]-N-[(2S)-2-(methylamino)-3-phenylpropanoyl]carbamate (PubChem CID 70574783) has the molecular formula C29H39N5O7 and a molecular weight of 569.66 g/mol. Its IUPAC name is tert-butyl N-[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]-N-[(2S)-2-(methylamino)-3-phenylpropanoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]-N-[(2S)-2-(methylamino)-3-phenylpropanoyl]carbamate
PubChem CID70574783
Molecular FormulaC29H39N5O7
Molecular Weight569.66 g/mol
Exact Mass569.28
IUPAC Nametert-butyl N-[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]-N-[(2S)-2-(methylamino)-3-phenylpropanoyl]carbamate
SMILESCN[C@@H](Cc1ccccc1)C(=O)N(C(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C29H39N5O7/c1-18(33-26(38)22(30)15-20-11-13-21(35)14-12-20)25(37)32-17-24(36)34(28(40)41-29(2,3)4)27(39)23(31-5)16-19-9-7-6-8-10-19/h6-14,18,22-23,31,35H,15-17,30H2,1-5H3,(H,32,37)(H,33,38)/t18-,22+,23+/m1/s1
InChIKeyOPKJYJTUWVSHPS-LEOXJPRUSA-N
XLogP1.00
TPSA180.16 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.66
LogP ≤ 51.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]-N-[(2S)-2-(methylamino)-3-phenylpropanoyl]carbamate with MolForge

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Related Compounds

(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide
CID 70568931
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl]amino]propan-2-yl]propanamide
CID 13342252
2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 71352371
(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-4-phenylbutanoic acid
CID 54282054
(2R)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanamide
CID 54361189
(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanamide
CID 5487548
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid
CID 22215051
(2S)-2-amino-N-[(2R)-1-[[2-[[(2S)-1-[[(2R,3R)-4-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-2,3-dihydroxybutyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide
CID 10056823
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-[methyl-[1-[(3-methyl-2-oxobutyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide
CID 173196797
tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 175818878
(2R)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanamide
CID 71308356
(2S)-2-amino-N-[(2R)-1-[[2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide
CID 70475994

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]-N-[(2S)-2-(methylamino)-3-phenylpropanoyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]-N-[(2S)-2-(methylamino)-3-phenylpropanoyl]carbamate (CID 70574783) is tert-butyl N-[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]-N-[(2S)-2-(methylamino)-3-phenylpropanoyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]-N-[(2S)-2-(methylamino)-3-phenylpropanoyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]-N-[(2S)-2-(methylamino)-3-phenylpropanoyl]carbamate is CN[C@@H](Cc1ccccc1)C(=O)N(C(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]-N-[(2S)-2-(methylamino)-3-phenylpropanoyl]carbamate?
The InChIKey is OPKJYJTUWVSHPS-LEOXJPRUSA-N. The full InChI is InChI=1S/C29H39N5O7/c1-18(33-26(38)22(30)15-20-11-13-21(35)14-12-20)25(37)32-17-24(36)34(28(40)41-29(2,3)4)27(39)23(31-5)16-19-9-7-6-8-10-19/h6-14,18,22-23,31,35H,15-17,30H2,1-5H3,(H,32,37)(H,33,38)/t18-,22+,23+/m1/s1.
What are the key properties of tert-butyl N-[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]-N-[(2S)-2-(methylamino)-3-phenylpropanoyl]carbamate?
tert-butyl N-[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]-N-[(2S)-2-(methylamino)-3-phenylpropanoyl]carbamate has a molecular weight of 569.66 g/mol, XLogP of 1.00, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]-N-[(2S)-2-(methylamino)-3-phenylpropanoyl]carbamate is sourced from PubChem (CID 70574783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).