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

C44H54N8O9 — CID 145422740

IUPACbenzyl N-[7-amino-5-[[(2S,4S)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-1-[2-(naphthalene-2-carbonylamino)-3-(oxan-4-yl)propanoyl]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(CC2CCOCC2)NC(=O)c2ccc3ccccc3c2)C1
InChIInChI=1S/C44H54N8O9/c1-44(2,59)37-25-47-50-52(37)33-24-36(41(56)48-34(38(53)39(45)54)14-8-9-19-46-43(58)61-27-29-10-4-3-5-11-29)51(26-33)42(57)35(22-28-17-20-60-21-18-28)49-40(55)32-16-15-30-12-6-7-13-31(30)23-32/h3-7,10-13,15-16,23,25,28,33-36,59H,8-9,14,17-22,24,26-27H2,1-2H3,(H2,45,54)(H,46,58)(H,48,56)(H,49,55)/t33-,34?,35?,36-/m0/s1
InChIKeyKJGAXQGZCJJQQJ-VWXMMXOESA-N
MW838.96 g/mol
LogP3.05
Rot. Bonds18

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

benzyl N-[7-amino-5-[[(2S,4S)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-1-[2-(naphthalene-2-carbonylamino)-3-(oxan-4-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate (PubChem CID 145422740) has the molecular formula C44H54N8O9 and a molecular weight of 838.96 g/mol. Its IUPAC name is benzyl N-[7-amino-5-[[(2S,4S)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-1-[2-(naphthalene-2-carbonylamino)-3-(oxan-4-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[7-amino-5-[[(2S,4S)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-1-[2-(naphthalene-2-carbonylamino)-3-(oxan-4-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate
PubChem CID145422740
Molecular FormulaC44H54N8O9
Molecular Weight838.96 g/mol
Exact Mass838.40
IUPAC Namebenzyl N-[7-amino-5-[[(2S,4S)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-1-[2-(naphthalene-2-carbonylamino)-3-(oxan-4-yl)propanoyl]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(CC2CCOCC2)NC(=O)c2ccc3ccccc3c2)C1
InChIInChI=1S/C44H54N8O9/c1-44(2,59)37-25-47-50-52(37)33-24-36(41(56)48-34(38(53)39(45)54)14-8-9-19-46-43(58)61-27-29-10-4-3-5-11-29)51(26-33)42(57)35(22-28-17-20-60-21-18-28)49-40(55)32-16-15-30-12-6-7-13-31(30)23-32/h3-7,10-13,15-16,23,25,28,33-36,59H,8-9,14,17-22,24,26-27H2,1-2H3,(H2,45,54)(H,46,58)(H,48,56)(H,49,55)/t33-,34?,35?,36-/m0/s1
InChIKeyKJGAXQGZCJJQQJ-VWXMMXOESA-N
XLogP3.05
TPSA237.17 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.96
LogP ≤ 53.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-1-[2-(naphthalene-2-carbonylamino)-3-(oxan-4-yl)propanoyl]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)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-1-[2-(naphthalene-2-carbonylamino)-3-(oxan-4-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate?
The IUPAC name of benzyl N-[7-amino-5-[[(2S,4S)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-1-[2-(naphthalene-2-carbonylamino)-3-(oxan-4-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate (CID 145422740) is benzyl N-[7-amino-5-[[(2S,4S)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-1-[2-(naphthalene-2-carbonylamino)-3-(oxan-4-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate.
What is the SMILES notation for benzyl N-[7-amino-5-[[(2S,4S)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-1-[2-(naphthalene-2-carbonylamino)-3-(oxan-4-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate?
The canonical SMILES for benzyl N-[7-amino-5-[[(2S,4S)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-1-[2-(naphthalene-2-carbonylamino)-3-(oxan-4-yl)propanoyl]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(CC2CCOCC2)NC(=O)c2ccc3ccccc3c2)C1.
What is the InChIKey of benzyl N-[7-amino-5-[[(2S,4S)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-1-[2-(naphthalene-2-carbonylamino)-3-(oxan-4-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate?
The InChIKey is KJGAXQGZCJJQQJ-VWXMMXOESA-N. The full InChI is InChI=1S/C44H54N8O9/c1-44(2,59)37-25-47-50-52(37)33-24-36(41(56)48-34(38(53)39(45)54)14-8-9-19-46-43(58)61-27-29-10-4-3-5-11-29)51(26-33)42(57)35(22-28-17-20-60-21-18-28)49-40(55)32-16-15-30-12-6-7-13-31(30)23-32/h3-7,10-13,15-16,23,25,28,33-36,59H,8-9,14,17-22,24,26-27H2,1-2H3,(H2,45,54)(H,46,58)(H,48,56)(H,49,55)/t33-,34?,35?,36-/m0/s1.
What are the key properties of benzyl N-[7-amino-5-[[(2S,4S)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-1-[2-(naphthalene-2-carbonylamino)-3-(oxan-4-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate?
benzyl N-[7-amino-5-[[(2S,4S)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-1-[2-(naphthalene-2-carbonylamino)-3-(oxan-4-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate has a molecular weight of 838.96 g/mol, XLogP of 3.05, 18 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[7-amino-5-[[(2S,4S)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-1-[2-(naphthalene-2-carbonylamino)-3-(oxan-4-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate is sourced from PubChem (CID 145422740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).