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-[(2-ethylquinoline-3-carbonyl)-methylamino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-2-ethyl-N-methylquinoline-3-carboxamide

C65H75N13O10 — CID 155543102

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-[(2-ethylquinoline-3-carbonyl)-methylamino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-2-ethyl-N-methylquinoline-3-carboxamide
SMILESCCc1nc2ccccc2cc1C(=O)N(C)[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)c2cc3ccccc3nc2CC)nn1)C(=O)N1C[C@H](O)C[C@H]1C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C65H75N13O10/c1-7-48-46(31-41-23-15-17-25-50(41)68-48)60(83)72(3)52(64(87)77-37-44(79)34-56(77)62(85)73(4)53(58(66)81)29-39-19-11-9-12-20-39)27-28-76-36-43(70-71-76)33-55(75(6)61(84)47-32-42-24-16-18-26-51(42)69-49(47)8-2)65(88)78-38-45(80)35-57(78)63(86)74(5)54(59(67)82)30-40-21-13-10-14-22-40/h9-26,31-32,36,44-45,52-57,79-80H,7-8,27-30,33-35,37-38H2,1-6H3,(H2,66,81)(H2,67,82)/t44-,45-,52+,53+,54+,55+,56+,57+/m1/s1
InChIKeySSJKYCQEVXVSMO-BUXJKQCLSA-N
MW1198.40 g/mol
LogP2.75
Rot. Bonds23

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-[(2-ethylquinoline-3-carbonyl)-methylamino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-2-ethyl-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-[(2-ethylquinoline-3-carbonyl)-methylamino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-2-ethyl-N-methylquinoline-3-carboxamide (PubChem CID 155543102) has the molecular formula C65H75N13O10 and a molecular weight of 1198.40 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-[(2-ethylquinoline-3-carbonyl)-methylamino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-2-ethyl-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-[(2-ethylquinoline-3-carbonyl)-methylamino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-2-ethyl-N-methylquinoline-3-carboxamide
PubChem CID155543102
Molecular FormulaC65H75N13O10
Molecular Weight1198.40 g/mol
Exact Mass1197.58
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-[(2-ethylquinoline-3-carbonyl)-methylamino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-2-ethyl-N-methylquinoline-3-carboxamide
SMILESCCc1nc2ccccc2cc1C(=O)N(C)[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)c2cc3ccccc3nc2CC)nn1)C(=O)N1C[C@H](O)C[C@H]1C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C65H75N13O10/c1-7-48-46(31-41-23-15-17-25-50(41)68-48)60(83)72(3)52(64(87)77-37-44(79)34-56(77)62(85)73(4)53(58(66)81)29-39-19-11-9-12-20-39)27-28-76-36-43(70-71-76)33-55(75(6)61(84)47-32-42-24-16-18-26-51(42)69-49(47)8-2)65(88)78-38-45(80)35-57(78)63(86)74(5)54(59(67)82)30-40-21-13-10-14-22-40/h9-26,31-32,36,44-45,52-57,79-80H,7-8,27-30,33-35,37-38H2,1-6H3,(H2,66,81)(H2,67,82)/t44-,45-,52+,53+,54+,55+,56+,57+/m1/s1
InChIKeySSJKYCQEVXVSMO-BUXJKQCLSA-N
XLogP2.75
TPSA304.99 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds23
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001198.40
LogP ≤ 52.75
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-[(2-ethylquinoline-3-carbonyl)-methylamino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-2-ethyl-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-[(2-ethylquinoline-3-carbonyl)-methylamino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-2-ethyl-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-[(2-ethylquinoline-3-carbonyl)-methylamino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-2-ethyl-N-methylquinoline-3-carboxamide (CID 155543102) 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-[(2-ethylquinoline-3-carbonyl)-methylamino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-2-ethyl-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-[(2-ethylquinoline-3-carbonyl)-methylamino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-2-ethyl-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-[(2-ethylquinoline-3-carbonyl)-methylamino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-2-ethyl-N-methylquinoline-3-carboxamide is CCc1nc2ccccc2cc1C(=O)N(C)[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)c2cc3ccccc3nc2CC)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-[(2-ethylquinoline-3-carbonyl)-methylamino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-2-ethyl-N-methylquinoline-3-carboxamide?
The InChIKey is SSJKYCQEVXVSMO-BUXJKQCLSA-N. The full InChI is InChI=1S/C65H75N13O10/c1-7-48-46(31-41-23-15-17-25-50(41)68-48)60(83)72(3)52(64(87)77-37-44(79)34-56(77)62(85)73(4)53(58(66)81)29-39-19-11-9-12-20-39)27-28-76-36-43(70-71-76)33-55(75(6)61(84)47-32-42-24-16-18-26-51(42)69-49(47)8-2)65(88)78-38-45(80)35-57(78)63(86)74(5)54(59(67)82)30-40-21-13-10-14-22-40/h9-26,31-32,36,44-45,52-57,79-80H,7-8,27-30,33-35,37-38H2,1-6H3,(H2,66,81)(H2,67,82)/t44-,45-,52+,53+,54+,55+,56+,57+/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-[(2-ethylquinoline-3-carbonyl)-methylamino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-2-ethyl-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-[(2-ethylquinoline-3-carbonyl)-methylamino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-2-ethyl-N-methylquinoline-3-carboxamide has a molecular weight of 1198.40 g/mol, XLogP of 2.75, 23 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-[(2-ethylquinoline-3-carbonyl)-methylamino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-2-ethyl-N-methylquinoline-3-carboxamide is sourced from PubChem (CID 155543102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).