benzyl N-[(3S,6R)-6-(cyclohexylmethyl)-2-[(2-methylpropan-2-yl)oxy]-4,7-dioxo-7-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]heptan-3-yl]carbamate

C33H49N3O7 — CID 154732786

IUPACbenzyl N-[(3S,6R)-6-(cyclohexylmethyl)-2-[(2-methylpropan-2-yl)oxy]-4,7-dioxo-7-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]heptan-3-yl]carbamate
SMILESCC(OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)C[C@@H](CC1CCCCC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIInChI=1S/C33H49N3O7/c1-22(43-33(2,3)4)29(36-32(41)42-21-24-13-9-6-10-14-24)28(38)19-26(17-23-11-7-5-8-12-23)31(40)35-27(20-37)18-25-15-16-34-30(25)39/h6,9-10,13-14,20,22-23,25-27,29H,5,7-8,11-12,15-19,21H2,1-4H3,(H,34,39)(H,35,40)(H,36,41)/t22?,25-,26+,27-,29-/m0/s1
InChIKeyYRSRMMHQVRDGEU-NMVJGCILSA-N
MW599.77 g/mol
LogP4.24
Rot. Bonds15

About benzyl N-[(3S,6R)-6-(cyclohexylmethyl)-2-[(2-methylpropan-2-yl)oxy]-4,7-dioxo-7-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]heptan-3-yl]carbamate

benzyl N-[(3S,6R)-6-(cyclohexylmethyl)-2-[(2-methylpropan-2-yl)oxy]-4,7-dioxo-7-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]heptan-3-yl]carbamate (PubChem CID 154732786) has the molecular formula C33H49N3O7 and a molecular weight of 599.77 g/mol. Its IUPAC name is benzyl N-[(3S,6R)-6-(cyclohexylmethyl)-2-[(2-methylpropan-2-yl)oxy]-4,7-dioxo-7-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]heptan-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3S,6R)-6-(cyclohexylmethyl)-2-[(2-methylpropan-2-yl)oxy]-4,7-dioxo-7-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]heptan-3-yl]carbamate
PubChem CID154732786
Molecular FormulaC33H49N3O7
Molecular Weight599.77 g/mol
Exact Mass599.36
IUPAC Namebenzyl N-[(3S,6R)-6-(cyclohexylmethyl)-2-[(2-methylpropan-2-yl)oxy]-4,7-dioxo-7-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]heptan-3-yl]carbamate
SMILESCC(OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)C[C@@H](CC1CCCCC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIInChI=1S/C33H49N3O7/c1-22(43-33(2,3)4)29(36-32(41)42-21-24-13-9-6-10-14-24)28(38)19-26(17-23-11-7-5-8-12-23)31(40)35-27(20-37)18-25-15-16-34-30(25)39/h6,9-10,13-14,20,22-23,25-27,29H,5,7-8,11-12,15-19,21H2,1-4H3,(H,34,39)(H,35,40)(H,36,41)/t22?,25-,26+,27-,29-/m0/s1
InChIKeyYRSRMMHQVRDGEU-NMVJGCILSA-N
XLogP4.24
TPSA139.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.77
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl N-[(3S,6R)-6-(cyclohexylmethyl)-2-[(2-methylpropan-2-yl)oxy]-4,7-dioxo-7-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]heptan-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3S,6R)-6-(cyclohexylmethyl)-2-[(2-methylpropan-2-yl)oxy]-4,7-dioxo-7-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]heptan-3-yl]carbamate?
The IUPAC name of benzyl N-[(3S,6R)-6-(cyclohexylmethyl)-2-[(2-methylpropan-2-yl)oxy]-4,7-dioxo-7-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]heptan-3-yl]carbamate (CID 154732786) is benzyl N-[(3S,6R)-6-(cyclohexylmethyl)-2-[(2-methylpropan-2-yl)oxy]-4,7-dioxo-7-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]heptan-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(3S,6R)-6-(cyclohexylmethyl)-2-[(2-methylpropan-2-yl)oxy]-4,7-dioxo-7-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]heptan-3-yl]carbamate?
The canonical SMILES for benzyl N-[(3S,6R)-6-(cyclohexylmethyl)-2-[(2-methylpropan-2-yl)oxy]-4,7-dioxo-7-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]heptan-3-yl]carbamate is CC(OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)C[C@@H](CC1CCCCC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O.
What is the InChIKey of benzyl N-[(3S,6R)-6-(cyclohexylmethyl)-2-[(2-methylpropan-2-yl)oxy]-4,7-dioxo-7-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]heptan-3-yl]carbamate?
The InChIKey is YRSRMMHQVRDGEU-NMVJGCILSA-N. The full InChI is InChI=1S/C33H49N3O7/c1-22(43-33(2,3)4)29(36-32(41)42-21-24-13-9-6-10-14-24)28(38)19-26(17-23-11-7-5-8-12-23)31(40)35-27(20-37)18-25-15-16-34-30(25)39/h6,9-10,13-14,20,22-23,25-27,29H,5,7-8,11-12,15-19,21H2,1-4H3,(H,34,39)(H,35,40)(H,36,41)/t22?,25-,26+,27-,29-/m0/s1.
What are the key properties of benzyl N-[(3S,6R)-6-(cyclohexylmethyl)-2-[(2-methylpropan-2-yl)oxy]-4,7-dioxo-7-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]heptan-3-yl]carbamate?
benzyl N-[(3S,6R)-6-(cyclohexylmethyl)-2-[(2-methylpropan-2-yl)oxy]-4,7-dioxo-7-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]heptan-3-yl]carbamate has a molecular weight of 599.77 g/mol, XLogP of 4.24, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3S,6R)-6-(cyclohexylmethyl)-2-[(2-methylpropan-2-yl)oxy]-4,7-dioxo-7-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]heptan-3-yl]carbamate is sourced from PubChem (CID 154732786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).