[(2S)-2-[[2-benzyl-8-[[(2S)-1-oxopropan-2-yl]amino]-1-phenyloctan-2-yl]amino]propanoyl]carbamoyloxycarbamic acid

C29H40N4O6 — CID 123875184

IUPAC[(2S)-2-[[2-benzyl-8-[[(2S)-1-oxopropan-2-yl]amino]-1-phenyloctan-2-yl]amino]propanoyl]carbamoyloxycarbamic acid
SMILESC[C@H](NC(CCCCCCN[C@@H](C)C=O)(Cc1ccccc1)Cc1ccccc1)C(=O)NC(=O)ONC(=O)O
InChIInChI=1S/C29H40N4O6/c1-22(21-34)30-18-12-4-3-11-17-29(19-24-13-7-5-8-14-24,20-25-15-9-6-10-16-25)32-23(2)26(35)31-28(38)39-33-27(36)37/h5-10,13-16,21-23,30,32-33H,3-4,11-12,17-20H2,1-2H3,(H,36,37)(H,31,35,38)/t22-,23-/m0/s1
InChIKeyFPJLTZXZXXGDDG-GOTSBHOMSA-N
MW540.66 g/mol
LogP3.75
Rot. Bonds16

About [(2S)-2-[[2-benzyl-8-[[(2S)-1-oxopropan-2-yl]amino]-1-phenyloctan-2-yl]amino]propanoyl]carbamoyloxycarbamic acid

[(2S)-2-[[2-benzyl-8-[[(2S)-1-oxopropan-2-yl]amino]-1-phenyloctan-2-yl]amino]propanoyl]carbamoyloxycarbamic acid (PubChem CID 123875184) has the molecular formula C29H40N4O6 and a molecular weight of 540.66 g/mol. Its IUPAC name is [(2S)-2-[[2-benzyl-8-[[(2S)-1-oxopropan-2-yl]amino]-1-phenyloctan-2-yl]amino]propanoyl]carbamoyloxycarbamic acid.

Molecular Properties

Compound Name[(2S)-2-[[2-benzyl-8-[[(2S)-1-oxopropan-2-yl]amino]-1-phenyloctan-2-yl]amino]propanoyl]carbamoyloxycarbamic acid
PubChem CID123875184
Molecular FormulaC29H40N4O6
Molecular Weight540.66 g/mol
Exact Mass540.29
IUPAC Name[(2S)-2-[[2-benzyl-8-[[(2S)-1-oxopropan-2-yl]amino]-1-phenyloctan-2-yl]amino]propanoyl]carbamoyloxycarbamic acid
SMILESC[C@H](NC(CCCCCCN[C@@H](C)C=O)(Cc1ccccc1)Cc1ccccc1)C(=O)NC(=O)ONC(=O)O
InChIInChI=1S/C29H40N4O6/c1-22(21-34)30-18-12-4-3-11-17-29(19-24-13-7-5-8-14-24,20-25-15-9-6-10-16-25)32-23(2)26(35)31-28(38)39-33-27(36)37/h5-10,13-16,21-23,30,32-33H,3-4,11-12,17-20H2,1-2H3,(H,36,37)(H,31,35,38)/t22-,23-/m0/s1
InChIKeyFPJLTZXZXXGDDG-GOTSBHOMSA-N
XLogP3.75
TPSA145.86 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.66
LogP ≤ 53.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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benzyl N-[(2S)-2-[7-[[(2S)-1-oxo-1-(phenylmethoxycarbonylamino)propan-2-yl]amino]heptylamino]propanoyl]carbamate
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CID 70498389
benzyl N-[(2R)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 15296014
benzyl N-[(2R)-2-amino-4-methylpentanoyl]carbamate
CID 150888209
benzyl N-[(2S)-3-methyl-1-[8-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]octylamino]-1-oxobutan-2-yl]carbamate
CID 71491089
benzyl N-[(2S)-3-methyl-1-[7-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]heptylamino]-1-oxobutan-2-yl]carbamate
CID 71491088

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[2-benzyl-8-[[(2S)-1-oxopropan-2-yl]amino]-1-phenyloctan-2-yl]amino]propanoyl]carbamoyloxycarbamic acid?
The IUPAC name of [(2S)-2-[[2-benzyl-8-[[(2S)-1-oxopropan-2-yl]amino]-1-phenyloctan-2-yl]amino]propanoyl]carbamoyloxycarbamic acid (CID 123875184) is [(2S)-2-[[2-benzyl-8-[[(2S)-1-oxopropan-2-yl]amino]-1-phenyloctan-2-yl]amino]propanoyl]carbamoyloxycarbamic acid.
What is the SMILES notation for [(2S)-2-[[2-benzyl-8-[[(2S)-1-oxopropan-2-yl]amino]-1-phenyloctan-2-yl]amino]propanoyl]carbamoyloxycarbamic acid?
The canonical SMILES for [(2S)-2-[[2-benzyl-8-[[(2S)-1-oxopropan-2-yl]amino]-1-phenyloctan-2-yl]amino]propanoyl]carbamoyloxycarbamic acid is C[C@H](NC(CCCCCCN[C@@H](C)C=O)(Cc1ccccc1)Cc1ccccc1)C(=O)NC(=O)ONC(=O)O.
What is the InChIKey of [(2S)-2-[[2-benzyl-8-[[(2S)-1-oxopropan-2-yl]amino]-1-phenyloctan-2-yl]amino]propanoyl]carbamoyloxycarbamic acid?
The InChIKey is FPJLTZXZXXGDDG-GOTSBHOMSA-N. The full InChI is InChI=1S/C29H40N4O6/c1-22(21-34)30-18-12-4-3-11-17-29(19-24-13-7-5-8-14-24,20-25-15-9-6-10-16-25)32-23(2)26(35)31-28(38)39-33-27(36)37/h5-10,13-16,21-23,30,32-33H,3-4,11-12,17-20H2,1-2H3,(H,36,37)(H,31,35,38)/t22-,23-/m0/s1.
What are the key properties of [(2S)-2-[[2-benzyl-8-[[(2S)-1-oxopropan-2-yl]amino]-1-phenyloctan-2-yl]amino]propanoyl]carbamoyloxycarbamic acid?
[(2S)-2-[[2-benzyl-8-[[(2S)-1-oxopropan-2-yl]amino]-1-phenyloctan-2-yl]amino]propanoyl]carbamoyloxycarbamic acid has a molecular weight of 540.66 g/mol, XLogP of 3.75, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[2-benzyl-8-[[(2S)-1-oxopropan-2-yl]amino]-1-phenyloctan-2-yl]amino]propanoyl]carbamoyloxycarbamic acid is sourced from PubChem (CID 123875184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).