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

C38H51N9O9 — CID 145422603

IUPACbenzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(1,2-oxazole-4-carbonylamino)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)c2cnoc2)C1
InChIInChI=1S/C38H51N9O9/c1-38(2,54)31-20-41-45-47(31)27-18-30(46(21-27)36(52)29(17-24-11-5-3-6-12-24)44-34(50)26-19-42-56-23-26)35(51)43-28(32(48)33(39)49)15-9-10-16-40-37(53)55-22-25-13-7-4-8-14-25/h4,7-8,13-14,19-20,23-24,27-30,54H,3,5-6,9-12,15-18,21-22H2,1-2H3,(H2,39,49)(H,40,53)(H,43,51)(H,44,50)/t27-,28?,29+,30-/m0/s1
InChIKeyQAASFKHWDQMEEM-LBIXZHBDSA-N
MW777.88 g/mol
LogP2.04
Rot. Bonds18

About benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(1,2-oxazole-4-carbonylamino)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-(1,2-oxazole-4-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate (PubChem CID 145422603) has the molecular formula C38H51N9O9 and a molecular weight of 777.88 g/mol. Its IUPAC name is benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(1,2-oxazole-4-carbonylamino)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-(1,2-oxazole-4-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate
PubChem CID145422603
Molecular FormulaC38H51N9O9
Molecular Weight777.88 g/mol
Exact Mass777.38
IUPAC Namebenzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(1,2-oxazole-4-carbonylamino)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)c2cnoc2)C1
InChIInChI=1S/C38H51N9O9/c1-38(2,54)31-20-41-45-47(31)27-18-30(46(21-27)36(52)29(17-24-11-5-3-6-12-24)44-34(50)26-19-42-56-23-26)35(51)43-28(32(48)33(39)49)15-9-10-16-40-37(53)55-22-25-13-7-4-8-14-25/h4,7-8,13-14,19-20,23-24,27-30,54H,3,5-6,9-12,15-18,21-22H2,1-2H3,(H2,39,49)(H,40,53)(H,43,51)(H,44,50)/t27-,28?,29+,30-/m0/s1
InChIKeyQAASFKHWDQMEEM-LBIXZHBDSA-N
XLogP2.04
TPSA253.97 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.88
LogP ≤ 52.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

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-(1,2-oxazole-4-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(1,2-oxazole-4-carbonylamino)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-(1,2-oxazole-4-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate (CID 145422603) is benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(1,2-oxazole-4-carbonylamino)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-(1,2-oxazole-4-carbonylamino)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-(1,2-oxazole-4-carbonylamino)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)c2cnoc2)C1.
What is the InChIKey of benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(1,2-oxazole-4-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate?
The InChIKey is QAASFKHWDQMEEM-LBIXZHBDSA-N. The full InChI is InChI=1S/C38H51N9O9/c1-38(2,54)31-20-41-45-47(31)27-18-30(46(21-27)36(52)29(17-24-11-5-3-6-12-24)44-34(50)26-19-42-56-23-26)35(51)43-28(32(48)33(39)49)15-9-10-16-40-37(53)55-22-25-13-7-4-8-14-25/h4,7-8,13-14,19-20,23-24,27-30,54H,3,5-6,9-12,15-18,21-22H2,1-2H3,(H2,39,49)(H,40,53)(H,43,51)(H,44,50)/t27-,28?,29+,30-/m0/s1.
What are the key properties of benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(1,2-oxazole-4-carbonylamino)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-(1,2-oxazole-4-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate has a molecular weight of 777.88 g/mol, XLogP of 2.04, 18 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(1,2-oxazole-4-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate is sourced from PubChem (CID 145422603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).