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

C33H48N4O5 — CID 511074

IUPACtert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]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)NC[C@@H](C)c1ccccc1
InChIInChI=1S/C33H48N4O5/c1-8-15-26(29(38)34-21-23(4)25-18-13-10-14-19-25)35-30(39)27(20-24-16-11-9-12-17-24)36-31(40)28(22(2)3)37-32(41)42-33(5,6)7/h9-14,16-19,22-23,26-28H,8,15,20-21H2,1-7H3,(H,34,38)(H,35,39)(H,36,40)(H,37,41)/t23-,26+,27+,28+/m1/s1
InChIKeyZKZYLRYSBJMZPU-OHXOMFROSA-N
MW580.77 g/mol
LogP4.47
Rot. Bonds14

About tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]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-[[(2S)-2-phenylpropyl]amino]pentan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]carbamate (PubChem CID 511074) has the molecular formula C33H48N4O5 and a molecular weight of 580.77 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]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-[[(2S)-2-phenylpropyl]amino]pentan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]carbamate
PubChem CID511074
Molecular FormulaC33H48N4O5
Molecular Weight580.77 g/mol
Exact Mass580.36
IUPAC Nametert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]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)NC[C@@H](C)c1ccccc1
InChIInChI=1S/C33H48N4O5/c1-8-15-26(29(38)34-21-23(4)25-18-13-10-14-19-25)35-30(39)27(20-24-16-11-9-12-17-24)36-31(40)28(22(2)3)37-32(41)42-33(5,6)7/h9-14,16-19,22-23,26-28H,8,15,20-21H2,1-7H3,(H,34,38)(H,35,39)(H,36,40)(H,37,41)/t23-,26+,27+,28+/m1/s1
InChIKeyZKZYLRYSBJMZPU-OHXOMFROSA-N
XLogP4.47
TPSA125.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.77
LogP ≤ 54.47
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-[[(2S)-2-phenylpropyl]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-[[(2S)-2-phenylpropyl]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-[[(2S)-2-phenylpropyl]amino]pentan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]carbamate (CID 511074) is tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]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-[[(2S)-2-phenylpropyl]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-[[(2S)-2-phenylpropyl]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)NC[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-[[(2S)-2-phenylpropyl]amino]pentan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]carbamate?
The InChIKey is ZKZYLRYSBJMZPU-OHXOMFROSA-N. The full InChI is InChI=1S/C33H48N4O5/c1-8-15-26(29(38)34-21-23(4)25-18-13-10-14-19-25)35-30(39)27(20-24-16-11-9-12-17-24)36-31(40)28(22(2)3)37-32(41)42-33(5,6)7/h9-14,16-19,22-23,26-28H,8,15,20-21H2,1-7H3,(H,34,38)(H,35,39)(H,36,40)(H,37,41)/t23-,26+,27+,28+/m1/s1.
What are the key properties of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]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-[[(2S)-2-phenylpropyl]amino]pentan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]carbamate has a molecular weight of 580.77 g/mol, XLogP of 4.47, 14 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-[[(2S)-2-phenylpropyl]amino]pentan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]carbamate is sourced from PubChem (CID 511074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).