propan-2-yl N-[(2S)-1-[[(2S)-1-[[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C32H44N4O6 — CID 511067

IUPACpropan-2-yl N-[(2S)-1-[[(2S)-1-[[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1
InChIInChI=1S/C32H44N4O6/c1-7-14-25(28(37)31(40)33-22(6)24-17-12-9-13-18-24)34-29(38)26(19-23-15-10-8-11-16-23)35-30(39)27(20(2)3)36-32(41)42-21(4)5/h8-13,15-18,20-22,25-27H,7,14,19H2,1-6H3,(H,33,40)(H,34,38)(H,35,39)(H,36,41)/t22-,25-,26-,27-/m0/s1
InChIKeySNHDTEKTHWUSBJ-OXCFDMGDSA-N
MW580.73 g/mol
LogP3.60
Rot. Bonds15

About propan-2-yl N-[(2S)-1-[[(2S)-1-[[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

propan-2-yl N-[(2S)-1-[[(2S)-1-[[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 511067) has the molecular formula C32H44N4O6 and a molecular weight of 580.73 g/mol. Its IUPAC name is propan-2-yl N-[(2S)-1-[[(2S)-1-[[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[(2S)-1-[[(2S)-1-[[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID511067
Molecular FormulaC32H44N4O6
Molecular Weight580.73 g/mol
Exact Mass580.33
IUPAC Namepropan-2-yl N-[(2S)-1-[[(2S)-1-[[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1
InChIInChI=1S/C32H44N4O6/c1-7-14-25(28(37)31(40)33-22(6)24-17-12-9-13-18-24)34-29(38)26(19-23-15-10-8-11-16-23)35-30(39)27(20(2)3)36-32(41)42-21(4)5/h8-13,15-18,20-22,25-27H,7,14,19H2,1-6H3,(H,33,40)(H,34,38)(H,35,39)(H,36,41)/t22-,25-,26-,27-/m0/s1
InChIKeySNHDTEKTHWUSBJ-OXCFDMGDSA-N
XLogP3.60
TPSA142.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.73
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze propan-2-yl N-[(2S)-1-[[(2S)-1-[[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[(2S)-1-[[(2S)-1-[[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of propan-2-yl N-[(2S)-1-[[(2S)-1-[[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 511067) is propan-2-yl N-[(2S)-1-[[(2S)-1-[[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for propan-2-yl N-[(2S)-1-[[(2S)-1-[[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for propan-2-yl N-[(2S)-1-[[(2S)-1-[[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-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(=O)C(=O)N[C@@H](C)c1ccccc1.
What is the InChIKey of propan-2-yl N-[(2S)-1-[[(2S)-1-[[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is SNHDTEKTHWUSBJ-OXCFDMGDSA-N. The full InChI is InChI=1S/C32H44N4O6/c1-7-14-25(28(37)31(40)33-22(6)24-17-12-9-13-18-24)34-29(38)26(19-23-15-10-8-11-16-23)35-30(39)27(20(2)3)36-32(41)42-21(4)5/h8-13,15-18,20-22,25-27H,7,14,19H2,1-6H3,(H,33,40)(H,34,38)(H,35,39)(H,36,41)/t22-,25-,26-,27-/m0/s1.
What are the key properties of propan-2-yl N-[(2S)-1-[[(2S)-1-[[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
propan-2-yl N-[(2S)-1-[[(2S)-1-[[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 580.73 g/mol, XLogP of 3.60, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[(2S)-1-[[(2S)-1-[[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 511067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).