tert-butyl N-[(2R)-1-[3-[3-[[(2R)-2-methyl-3-phenylpropanoyl]amino]propylamino]propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

C30H44N4O4 — CID 129148810

IUPACtert-butyl N-[(2R)-1-[3-[3-[[(2R)-2-methyl-3-phenylpropanoyl]amino]propylamino]propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESC[C@H](Cc1ccccc1)C(=O)NCCCNCCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C30H44N4O4/c1-23(21-24-13-7-5-8-14-24)27(35)32-19-11-17-31-18-12-20-33-28(36)26(22-25-15-9-6-10-16-25)34-29(37)38-30(2,3)4/h5-10,13-16,23,26,31H,11-12,17-22H2,1-4H3,(H,32,35)(H,33,36)(H,34,37)/t23-,26-/m1/s1
InChIKeyQOQUPTZMLXVZKT-ZEQKJWHPSA-N
MW524.71 g/mol
LogP3.60
Rot. Bonds15

About tert-butyl N-[(2R)-1-[3-[3-[[(2R)-2-methyl-3-phenylpropanoyl]amino]propylamino]propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2R)-1-[3-[3-[[(2R)-2-methyl-3-phenylpropanoyl]amino]propylamino]propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 129148810) has the molecular formula C30H44N4O4 and a molecular weight of 524.71 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[3-[3-[[(2R)-2-methyl-3-phenylpropanoyl]amino]propylamino]propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[3-[3-[[(2R)-2-methyl-3-phenylpropanoyl]amino]propylamino]propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID129148810
Molecular FormulaC30H44N4O4
Molecular Weight524.71 g/mol
Exact Mass524.34
IUPAC Nametert-butyl N-[(2R)-1-[3-[3-[[(2R)-2-methyl-3-phenylpropanoyl]amino]propylamino]propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESC[C@H](Cc1ccccc1)C(=O)NCCCNCCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C30H44N4O4/c1-23(21-24-13-7-5-8-14-24)27(35)32-19-11-17-31-18-12-20-33-28(36)26(22-25-15-9-6-10-16-25)34-29(37)38-30(2,3)4/h5-10,13-16,23,26,31H,11-12,17-22H2,1-4H3,(H,32,35)(H,33,36)(H,34,37)/t23-,26-/m1/s1
InChIKeyQOQUPTZMLXVZKT-ZEQKJWHPSA-N
XLogP3.60
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.71
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoic acid
CID 3819814
4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoate
CID 7127595
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CID 100984340
tert-butyl N-[(2S)-1-[[(Z)-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]hex-3-enyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 102207573
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamate
CID 51108543
tert-butyl N-[(2S)-1-(2,2-dimethylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 123799196
2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetic acid
CID 7014899
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970
tert-butyl N-[1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 546148
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(1-phenylpropan-2-ylamino)propan-2-yl]carbamate
CID 148813145
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(3-pyrrolidin-1-ylpropylamino)propan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[3-[3-[[(2R)-2-methyl-3-phenylpropanoyl]amino]propylamino]propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[3-[3-[[(2R)-2-methyl-3-phenylpropanoyl]amino]propylamino]propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 129148810) is tert-butyl N-[(2R)-1-[3-[3-[[(2R)-2-methyl-3-phenylpropanoyl]amino]propylamino]propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[3-[3-[[(2R)-2-methyl-3-phenylpropanoyl]amino]propylamino]propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[3-[3-[[(2R)-2-methyl-3-phenylpropanoyl]amino]propylamino]propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is C[C@H](Cc1ccccc1)C(=O)NCCCNCCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R)-1-[3-[3-[[(2R)-2-methyl-3-phenylpropanoyl]amino]propylamino]propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is QOQUPTZMLXVZKT-ZEQKJWHPSA-N. The full InChI is InChI=1S/C30H44N4O4/c1-23(21-24-13-7-5-8-14-24)27(35)32-19-11-17-31-18-12-20-33-28(36)26(22-25-15-9-6-10-16-25)34-29(37)38-30(2,3)4/h5-10,13-16,23,26,31H,11-12,17-22H2,1-4H3,(H,32,35)(H,33,36)(H,34,37)/t23-,26-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-[3-[3-[[(2R)-2-methyl-3-phenylpropanoyl]amino]propylamino]propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[3-[3-[[(2R)-2-methyl-3-phenylpropanoyl]amino]propylamino]propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 524.71 g/mol, XLogP of 3.60, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[3-[3-[[(2R)-2-methyl-3-phenylpropanoyl]amino]propylamino]propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 129148810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).