benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-[(4-fluorobenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate

C41H53FN8O8 — CID 145422582

IUPACbenzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-[(4-fluorobenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate
SMILESCC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC(CCCCNC(=O)OCc2ccccc2)C(=O)C(N)=O)N(C(=O)[C@@H](CC2CCCCC2)NC(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C41H53FN8O8/c1-41(2,57)34-23-45-48-50(34)30-22-33(38(54)46-31(35(51)36(43)52)15-9-10-20-44-40(56)58-25-27-13-7-4-8-14-27)49(24-30)39(55)32(21-26-11-5-3-6-12-26)47-37(53)28-16-18-29(42)19-17-28/h4,7-8,13-14,16-19,23,26,30-33,57H,3,5-6,9-12,15,20-22,24-25H2,1-2H3,(H2,43,52)(H,44,56)(H,46,54)(H,47,53)/t30-,31?,32+,33-/m0/s1
InChIKeyOFTAJVMAKFAHHI-KZRJWHRGSA-N
MW804.92 g/mol
LogP3.19
Rot. Bonds18

About benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-[(4-fluorobenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate

benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-[(4-fluorobenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate (PubChem CID 145422582) has the molecular formula C41H53FN8O8 and a molecular weight of 804.92 g/mol. Its IUPAC name is benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-[(4-fluorobenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-[(4-fluorobenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate
PubChem CID145422582
Molecular FormulaC41H53FN8O8
Molecular Weight804.92 g/mol
Exact Mass804.40
IUPAC Namebenzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-[(4-fluorobenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate
SMILESCC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC(CCCCNC(=O)OCc2ccccc2)C(=O)C(N)=O)N(C(=O)[C@@H](CC2CCCCC2)NC(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C41H53FN8O8/c1-41(2,57)34-23-45-48-50(34)30-22-33(38(54)46-31(35(51)36(43)52)15-9-10-20-44-40(56)58-25-27-13-7-4-8-14-27)49(24-30)39(55)32(21-26-11-5-3-6-12-26)47-37(53)28-16-18-29(42)19-17-28/h4,7-8,13-14,16-19,23,26,30-33,57H,3,5-6,9-12,15,20-22,24-25H2,1-2H3,(H2,43,52)(H,44,56)(H,46,54)(H,47,53)/t30-,31?,32+,33-/m0/s1
InChIKeyOFTAJVMAKFAHHI-KZRJWHRGSA-N
XLogP3.19
TPSA227.94 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.92
LogP ≤ 53.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-[(4-fluorobenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate with MolForge

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Related Compounds

US10730832, Example 38
CID 132257964
US11267803, Example 41
CID 141692281
US11377439, Example 16
CID 141725493
US11377439, Example 18
CID 141725507
US11377439, Example 26
CID 141725675
US11377439, Example 19
CID 141725685
US10730832, Example 77
CID 145422568
US10730832, Example 84
CID 145422581
US11377439, Example 17
CID 141725582
US11377439, Example 27
CID 141725622
US10730832, Example 97
CID 145422561
US10730832, Example 123
CID 145422562

Frequently Asked Questions

What is the IUPAC name of benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-[(4-fluorobenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate?
The IUPAC name of benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-[(4-fluorobenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate (CID 145422582) is benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-[(4-fluorobenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate.
What is the SMILES notation for benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-[(4-fluorobenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate?
The canonical SMILES for benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-[(4-fluorobenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate is CC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC(CCCCNC(=O)OCc2ccccc2)C(=O)C(N)=O)N(C(=O)[C@@H](CC2CCCCC2)NC(=O)c2ccc(F)cc2)C1.
What is the InChIKey of benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-[(4-fluorobenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate?
The InChIKey is OFTAJVMAKFAHHI-KZRJWHRGSA-N. The full InChI is InChI=1S/C41H53FN8O8/c1-41(2,57)34-23-45-48-50(34)30-22-33(38(54)46-31(35(51)36(43)52)15-9-10-20-44-40(56)58-25-27-13-7-4-8-14-27)49(24-30)39(55)32(21-26-11-5-3-6-12-26)47-37(53)28-16-18-29(42)19-17-28/h4,7-8,13-14,16-19,23,26,30-33,57H,3,5-6,9-12,15,20-22,24-25H2,1-2H3,(H2,43,52)(H,44,56)(H,46,54)(H,47,53)/t30-,31?,32+,33-/m0/s1.
What are the key properties of benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-[(4-fluorobenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate?
benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-[(4-fluorobenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate has a molecular weight of 804.92 g/mol, XLogP of 3.19, 18 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-[(4-fluorobenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate is sourced from PubChem (CID 145422582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).