N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-4-[4-[(2S)-3-[(2S,4R)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-2-[methyl(quinoline-3-carbonyl)amino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-N-methylquinoline-3-carboxamide

C61H67N13O10 — CID 155530318

IUPACN-[(2S)-1-[(2S,4R)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-4-[4-[(2S)-3-[(2S,4R)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-2-[methyl(quinoline-3-carbonyl)amino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-N-methylquinoline-3-carboxamide
SMILESCN(C(=O)c1cnc2ccccc2c1)[C@@H](CCn1cc(C[C@@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N(C)[C@@H](Cc2ccccc2)C(N)=O)N(C)C(=O)c2cnc3ccccc3c2)nn1)C(=O)N1C[C@H](O)C[C@H]1C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C61H67N13O10/c1-68(56(79)41-27-39-19-11-13-21-46(39)64-32-41)48(60(83)73-35-44(75)30-52(73)58(81)69(2)49(54(62)77)25-37-15-7-5-8-16-37)23-24-72-34-43(66-67-72)29-51(71(4)57(80)42-28-40-20-12-14-22-47(40)65-33-42)61(84)74-36-45(76)31-53(74)59(82)70(3)50(55(63)78)26-38-17-9-6-10-18-38/h5-22,27-28,32-34,44-45,48-53,75-76H,23-26,29-31,35-36H2,1-4H3,(H2,62,77)(H2,63,78)/t44-,45-,48+,49+,50+,51+,52+,53+/m1/s1
InChIKeyPLXHYAKABHUSGV-MTBYLCCISA-N
MW1142.29 g/mol
LogP1.62
Rot. Bonds21

About N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-4-[4-[(2S)-3-[(2S,4R)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-2-[methyl(quinoline-3-carbonyl)amino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-N-methylquinoline-3-carboxamide

N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-4-[4-[(2S)-3-[(2S,4R)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-2-[methyl(quinoline-3-carbonyl)amino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-N-methylquinoline-3-carboxamide (PubChem CID 155530318) has the molecular formula C61H67N13O10 and a molecular weight of 1142.29 g/mol. Its IUPAC name is N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-4-[4-[(2S)-3-[(2S,4R)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-2-[methyl(quinoline-3-carbonyl)amino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-N-methylquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(2S,4R)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-4-[4-[(2S)-3-[(2S,4R)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-2-[methyl(quinoline-3-carbonyl)amino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-N-methylquinoline-3-carboxamide
PubChem CID155530318
Molecular FormulaC61H67N13O10
Molecular Weight1142.29 g/mol
Exact Mass1141.51
IUPAC NameN-[(2S)-1-[(2S,4R)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-4-[4-[(2S)-3-[(2S,4R)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-2-[methyl(quinoline-3-carbonyl)amino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-N-methylquinoline-3-carboxamide
SMILESCN(C(=O)c1cnc2ccccc2c1)[C@@H](CCn1cc(C[C@@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N(C)[C@@H](Cc2ccccc2)C(N)=O)N(C)C(=O)c2cnc3ccccc3c2)nn1)C(=O)N1C[C@H](O)C[C@H]1C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C61H67N13O10/c1-68(56(79)41-27-39-19-11-13-21-46(39)64-32-41)48(60(83)73-35-44(75)30-52(73)58(81)69(2)49(54(62)77)25-37-15-7-5-8-16-37)23-24-72-34-43(66-67-72)29-51(71(4)57(80)42-28-40-20-12-14-22-47(40)65-33-42)61(84)74-36-45(76)31-53(74)59(82)70(3)50(55(63)78)26-38-17-9-6-10-18-38/h5-22,27-28,32-34,44-45,48-53,75-76H,23-26,29-31,35-36H2,1-4H3,(H2,62,77)(H2,63,78)/t44-,45-,48+,49+,50+,51+,52+,53+/m1/s1
InChIKeyPLXHYAKABHUSGV-MTBYLCCISA-N
XLogP1.62
TPSA304.99 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001142.29
LogP ≤ 51.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-4-[4-[(2S)-3-[(2S,4R)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-2-[methyl(quinoline-3-carbonyl)amino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-N-methylquinoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-4-[4-[(2S)-3-[(2S,4R)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-2-[methyl(quinoline-3-carbonyl)amino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-N-methylquinoline-3-carboxamide?
The IUPAC name of N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-4-[4-[(2S)-3-[(2S,4R)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-2-[methyl(quinoline-3-carbonyl)amino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-N-methylquinoline-3-carboxamide (CID 155530318) is N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-4-[4-[(2S)-3-[(2S,4R)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-2-[methyl(quinoline-3-carbonyl)amino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-N-methylquinoline-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-4-[4-[(2S)-3-[(2S,4R)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-2-[methyl(quinoline-3-carbonyl)amino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-N-methylquinoline-3-carboxamide?
The canonical SMILES for N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-4-[4-[(2S)-3-[(2S,4R)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-2-[methyl(quinoline-3-carbonyl)amino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-N-methylquinoline-3-carboxamide is CN(C(=O)c1cnc2ccccc2c1)[C@@H](CCn1cc(C[C@@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N(C)[C@@H](Cc2ccccc2)C(N)=O)N(C)C(=O)c2cnc3ccccc3c2)nn1)C(=O)N1C[C@H](O)C[C@H]1C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O.
What is the InChIKey of N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-4-[4-[(2S)-3-[(2S,4R)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-2-[methyl(quinoline-3-carbonyl)amino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-N-methylquinoline-3-carboxamide?
The InChIKey is PLXHYAKABHUSGV-MTBYLCCISA-N. The full InChI is InChI=1S/C61H67N13O10/c1-68(56(79)41-27-39-19-11-13-21-46(39)64-32-41)48(60(83)73-35-44(75)30-52(73)58(81)69(2)49(54(62)77)25-37-15-7-5-8-16-37)23-24-72-34-43(66-67-72)29-51(71(4)57(80)42-28-40-20-12-14-22-47(40)65-33-42)61(84)74-36-45(76)31-53(74)59(82)70(3)50(55(63)78)26-38-17-9-6-10-18-38/h5-22,27-28,32-34,44-45,48-53,75-76H,23-26,29-31,35-36H2,1-4H3,(H2,62,77)(H2,63,78)/t44-,45-,48+,49+,50+,51+,52+,53+/m1/s1.
What are the key properties of N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-4-[4-[(2S)-3-[(2S,4R)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-2-[methyl(quinoline-3-carbonyl)amino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-N-methylquinoline-3-carboxamide?
N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-4-[4-[(2S)-3-[(2S,4R)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-2-[methyl(quinoline-3-carbonyl)amino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-N-methylquinoline-3-carboxamide has a molecular weight of 1142.29 g/mol, XLogP of 1.62, 21 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-4-[4-[(2S)-3-[(2S,4R)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-2-[methyl(quinoline-3-carbonyl)amino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-N-methylquinoline-3-carboxamide is sourced from PubChem (CID 155530318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).