[(2S)-1-[[(2S)-2-(benzoyloxycarbonylamino)-4-methylpentanoyl]-(2-oxopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl benzoate

C31H37N3O9 — CID 91283758

IUPAC[(2S)-1-[[(2S)-2-(benzoyloxycarbonylamino)-4-methylpentanoyl]-(2-oxopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl benzoate
SMILESCC(=O)CN(C(=O)[C@H](CC(C)C)NC(=O)OC(=O)c1ccccc1)C(=O)[C@H](CC(C)C)NC(=O)OC(=O)c1ccccc1
InChIInChI=1S/C31H37N3O9/c1-19(2)16-24(32-30(40)42-28(38)22-12-8-6-9-13-22)26(36)34(18-21(5)35)27(37)25(17-20(3)4)33-31(41)43-29(39)23-14-10-7-11-15-23/h6-15,19-20,24-25H,16-18H2,1-5H3,(H,32,40)(H,33,41)/t24-,25-/m0/s1
InChIKeyJUZHDBJHGRUDJT-DQEYMECFSA-N
MW595.65 g/mol
LogP3.89
Rot. Bonds12

About [(2S)-1-[[(2S)-2-(benzoyloxycarbonylamino)-4-methylpentanoyl]-(2-oxopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl benzoate

[(2S)-1-[[(2S)-2-(benzoyloxycarbonylamino)-4-methylpentanoyl]-(2-oxopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl benzoate (PubChem CID 91283758) has the molecular formula C31H37N3O9 and a molecular weight of 595.65 g/mol. Its IUPAC name is [(2S)-1-[[(2S)-2-(benzoyloxycarbonylamino)-4-methylpentanoyl]-(2-oxopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl benzoate.

Molecular Properties

Compound Name[(2S)-1-[[(2S)-2-(benzoyloxycarbonylamino)-4-methylpentanoyl]-(2-oxopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl benzoate
PubChem CID91283758
Molecular FormulaC31H37N3O9
Molecular Weight595.65 g/mol
Exact Mass595.25
IUPAC Name[(2S)-1-[[(2S)-2-(benzoyloxycarbonylamino)-4-methylpentanoyl]-(2-oxopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl benzoate
SMILESCC(=O)CN(C(=O)[C@H](CC(C)C)NC(=O)OC(=O)c1ccccc1)C(=O)[C@H](CC(C)C)NC(=O)OC(=O)c1ccccc1
InChIInChI=1S/C31H37N3O9/c1-19(2)16-24(32-30(40)42-28(38)22-12-8-6-9-13-22)26(36)34(18-21(5)35)27(37)25(17-20(3)4)33-31(41)43-29(39)23-14-10-7-11-15-23/h6-15,19-20,24-25H,16-18H2,1-5H3,(H,32,40)(H,33,41)/t24-,25-/m0/s1
InChIKeyJUZHDBJHGRUDJT-DQEYMECFSA-N
XLogP3.89
TPSA165.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.65
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(benzoyloxycarbonylamino)-4-methylpentanoic acid
CID 101027810
5-(benzoyloxycarbonylamino)hexanoic acid
CID 87308956
methyl benzoate;2-methylpropan-1-ol
CID 69407319
[2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] benzoate
CID 9018914
(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]carbamoyloxycarbonylamino]-4-methylpentanoic acid
CID 101271395
benzenecarbonothioyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 141164573
(6-benzoyloxy-2,8-dimethylnonan-4-yl) benzoate
CID 66727849
3-(benzoyloxycarbonylamino)butyl 4-ethylbenzoate
CID 175111457
(3R)-3-(benzoyloxycarbonylamino)-4-phenylbutanoic acid
CID 86589631
ethyl 2-benzamido-4-methylpentanoate
CID 12773376
CID 162308474
CID 162308474
[4-methyl-1-[3-methylbut-2-enyl(1-phenylethyl)amino]-1-oxopentan-2-yl]carbamic acid
CID 154451082

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2S)-2-(benzoyloxycarbonylamino)-4-methylpentanoyl]-(2-oxopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl benzoate?
The IUPAC name of [(2S)-1-[[(2S)-2-(benzoyloxycarbonylamino)-4-methylpentanoyl]-(2-oxopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl benzoate (CID 91283758) is [(2S)-1-[[(2S)-2-(benzoyloxycarbonylamino)-4-methylpentanoyl]-(2-oxopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl benzoate.
What is the SMILES notation for [(2S)-1-[[(2S)-2-(benzoyloxycarbonylamino)-4-methylpentanoyl]-(2-oxopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl benzoate?
The canonical SMILES for [(2S)-1-[[(2S)-2-(benzoyloxycarbonylamino)-4-methylpentanoyl]-(2-oxopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl benzoate is CC(=O)CN(C(=O)[C@H](CC(C)C)NC(=O)OC(=O)c1ccccc1)C(=O)[C@H](CC(C)C)NC(=O)OC(=O)c1ccccc1.
What is the InChIKey of [(2S)-1-[[(2S)-2-(benzoyloxycarbonylamino)-4-methylpentanoyl]-(2-oxopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl benzoate?
The InChIKey is JUZHDBJHGRUDJT-DQEYMECFSA-N. The full InChI is InChI=1S/C31H37N3O9/c1-19(2)16-24(32-30(40)42-28(38)22-12-8-6-9-13-22)26(36)34(18-21(5)35)27(37)25(17-20(3)4)33-31(41)43-29(39)23-14-10-7-11-15-23/h6-15,19-20,24-25H,16-18H2,1-5H3,(H,32,40)(H,33,41)/t24-,25-/m0/s1.
What are the key properties of [(2S)-1-[[(2S)-2-(benzoyloxycarbonylamino)-4-methylpentanoyl]-(2-oxopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl benzoate?
[(2S)-1-[[(2S)-2-(benzoyloxycarbonylamino)-4-methylpentanoyl]-(2-oxopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl benzoate has a molecular weight of 595.65 g/mol, XLogP of 3.89, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(2S)-2-(benzoyloxycarbonylamino)-4-methylpentanoyl]-(2-oxopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl benzoate is sourced from PubChem (CID 91283758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).