benzyl 2-[[3-[[(3S)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-oxohexanoyl]amino]acetate

C33H48N4O8 — CID 15956010

IUPACbenzyl 2-[[3-[[(3S)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-oxohexanoyl]amino]acetate
SMILESCCCC(NC(=O)[C@@H]1C2CCC(C2)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)OCc1ccccc1
InChIInChI=1S/C33H48N4O8/c1-8-12-23(26(39)29(41)34-18-24(38)44-19-20-13-10-9-11-14-20)35-28(40)25-21-15-16-22(17-21)37(25)30(42)27(32(2,3)4)36-31(43)45-33(5,6)7/h9-11,13-14,21-23,25,27H,8,12,15-19H2,1-7H3,(H,34,41)(H,35,40)(H,36,43)/t21?,22?,23?,25-,27+/m0/s1
InChIKeyVSLIGPCKTAQATB-PHGWGBOVSA-N
MW628.77 g/mol
LogP3.02
Rot. Bonds12

About benzyl 2-[[3-[[(3S)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-oxohexanoyl]amino]acetate

benzyl 2-[[3-[[(3S)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-oxohexanoyl]amino]acetate (PubChem CID 15956010) has the molecular formula C33H48N4O8 and a molecular weight of 628.77 g/mol. Its IUPAC name is benzyl 2-[[3-[[(3S)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-oxohexanoyl]amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[[3-[[(3S)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-oxohexanoyl]amino]acetate
PubChem CID15956010
Molecular FormulaC33H48N4O8
Molecular Weight628.77 g/mol
Exact Mass628.35
IUPAC Namebenzyl 2-[[3-[[(3S)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-oxohexanoyl]amino]acetate
SMILESCCCC(NC(=O)[C@@H]1C2CCC(C2)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)OCc1ccccc1
InChIInChI=1S/C33H48N4O8/c1-8-12-23(26(39)29(41)34-18-24(38)44-19-20-13-10-9-11-14-20)35-28(40)25-21-15-16-22(17-21)37(25)30(42)27(32(2,3)4)36-31(43)45-33(5,6)7/h9-11,13-14,21-23,25,27H,8,12,15-19H2,1-7H3,(H,34,41)(H,35,40)(H,36,43)/t21?,22?,23?,25-,27+/m0/s1
InChIKeyVSLIGPCKTAQATB-PHGWGBOVSA-N
XLogP3.02
TPSA160.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.77
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze benzyl 2-[[3-[[(3S)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-oxohexanoyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[3-[[(3S)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-oxohexanoyl]amino]acetate?
The IUPAC name of benzyl 2-[[3-[[(3S)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-oxohexanoyl]amino]acetate (CID 15956010) is benzyl 2-[[3-[[(3S)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-oxohexanoyl]amino]acetate.
What is the SMILES notation for benzyl 2-[[3-[[(3S)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-oxohexanoyl]amino]acetate?
The canonical SMILES for benzyl 2-[[3-[[(3S)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-oxohexanoyl]amino]acetate is CCCC(NC(=O)[C@@H]1C2CCC(C2)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[3-[[(3S)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-oxohexanoyl]amino]acetate?
The InChIKey is VSLIGPCKTAQATB-PHGWGBOVSA-N. The full InChI is InChI=1S/C33H48N4O8/c1-8-12-23(26(39)29(41)34-18-24(38)44-19-20-13-10-9-11-14-20)35-28(40)25-21-15-16-22(17-21)37(25)30(42)27(32(2,3)4)36-31(43)45-33(5,6)7/h9-11,13-14,21-23,25,27H,8,12,15-19H2,1-7H3,(H,34,41)(H,35,40)(H,36,43)/t21?,22?,23?,25-,27+/m0/s1.
What are the key properties of benzyl 2-[[3-[[(3S)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-oxohexanoyl]amino]acetate?
benzyl 2-[[3-[[(3S)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-oxohexanoyl]amino]acetate has a molecular weight of 628.77 g/mol, XLogP of 3.02, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[3-[[(3S)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-oxohexanoyl]amino]acetate is sourced from PubChem (CID 15956010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).