tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(1S)-1-phenylethyl]amino]pentan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]carbamate

C32H46N4O5 — CID 511073

IUPACtert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(1S)-1-phenylethyl]amino]pentan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]carbamate
SMILESCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](C)c1ccccc1
InChIInChI=1S/C32H46N4O5/c1-8-15-25(28(37)33-22(4)24-18-13-10-14-19-24)34-29(38)26(20-23-16-11-9-12-17-23)35-30(39)27(21(2)3)36-31(40)41-32(5,6)7/h9-14,16-19,21-22,25-27H,8,15,20H2,1-7H3,(H,33,37)(H,34,38)(H,35,39)(H,36,40)/t22-,25-,26-,27-/m0/s1
InChIKeyYKCJYHXFJOLBPR-OXCFDMGDSA-N
MW566.74 g/mol
LogP4.43
Rot. Bonds13

About tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(1S)-1-phenylethyl]amino]pentan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]carbamate

tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(1S)-1-phenylethyl]amino]pentan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]carbamate (PubChem CID 511073) has the molecular formula C32H46N4O5 and a molecular weight of 566.74 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(1S)-1-phenylethyl]amino]pentan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(1S)-1-phenylethyl]amino]pentan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]carbamate
PubChem CID511073
Molecular FormulaC32H46N4O5
Molecular Weight566.74 g/mol
Exact Mass566.35
IUPAC Nametert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(1S)-1-phenylethyl]amino]pentan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]carbamate
SMILESCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](C)c1ccccc1
InChIInChI=1S/C32H46N4O5/c1-8-15-25(28(37)33-22(4)24-18-13-10-14-19-24)34-29(38)26(20-23-16-11-9-12-17-23)35-30(39)27(21(2)3)36-31(40)41-32(5,6)7/h9-14,16-19,21-22,25-27H,8,15,20H2,1-7H3,(H,33,37)(H,34,38)(H,35,39)(H,36,40)/t22-,25-,26-,27-/m0/s1
InChIKeyYKCJYHXFJOLBPR-OXCFDMGDSA-N
XLogP4.43
TPSA125.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.74
LogP ≤ 54.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(1S)-1-phenylethyl]amino]pentan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(1S)-1-phenylethyl]amino]pentan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(1S)-1-phenylethyl]amino]pentan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]carbamate (CID 511073) is tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(1S)-1-phenylethyl]amino]pentan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(1S)-1-phenylethyl]amino]pentan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(1S)-1-phenylethyl]amino]pentan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]carbamate is CCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](C)c1ccccc1.
What is the InChIKey of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(1S)-1-phenylethyl]amino]pentan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]carbamate?
The InChIKey is YKCJYHXFJOLBPR-OXCFDMGDSA-N. The full InChI is InChI=1S/C32H46N4O5/c1-8-15-25(28(37)33-22(4)24-18-13-10-14-19-24)34-29(38)26(20-23-16-11-9-12-17-23)35-30(39)27(21(2)3)36-31(40)41-32(5,6)7/h9-14,16-19,21-22,25-27H,8,15,20H2,1-7H3,(H,33,37)(H,34,38)(H,35,39)(H,36,40)/t22-,25-,26-,27-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(1S)-1-phenylethyl]amino]pentan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]carbamate?
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(1S)-1-phenylethyl]amino]pentan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]carbamate has a molecular weight of 566.74 g/mol, XLogP of 4.43, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(1S)-1-phenylethyl]amino]pentan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]carbamate is sourced from PubChem (CID 511073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).