(2S,3S)-N-[2-[1-methyl-3-[3-(1-methylpyrazol-3-yl)-5-[(1R)-1-[[2-[3-oxo-3-[2-[(2S)-3-(pyrrolidine-1-carbonyl)oxirane-2-carbonyl]hydrazinyl]propyl]benzoyl]amino]ethyl]phenyl]pyrazol-5-yl]cyclopropyl]-3-[[3-[2-[[(1R)-1-[3-(1-methylpyrazol-3-yl)phenyl]ethyl]carbamoyl]phenyl]propanoylamino]carbamoyl]oxirane-2-carboxamide

C63H68N14O10 — CID 176708659

IUPAC(2S,3S)-N-[2-[1-methyl-3-[3-(1-methylpyrazol-3-yl)-5-[(1R)-1-[[2-[3-oxo-3-[2-[(2S)-3-(pyrrolidine-1-carbonyl)oxirane-2-carbonyl]hydrazinyl]propyl]benzoyl]amino]ethyl]phenyl]pyrazol-5-yl]cyclopropyl]-3-[[3-[2-[[(1R)-1-[3-(1-methylpyrazol-3-yl)phenyl]ethyl]carbamoyl]phenyl]propanoylamino]carbamoyl]oxirane-2-carboxamide
SMILESC[C@@H](NC(=O)c1ccccc1CCC(=O)NNC(=O)[C@H]1OC1C(=O)N1CCCC1)c1cc(-c2ccn(C)n2)cc(-c2cc(C3CC3NC(=O)[C@H]3O[C@@H]3C(=O)NNC(=O)CCc3ccccc3C(=O)N[C@H](C)c3cccc(-c4ccn(C)n4)c3)n(C)n2)c1
InChIInChI=1S/C63H68N14O10/c1-35(39-15-12-16-40(29-39)47-23-27-74(3)71-47)64-58(80)44-17-8-6-13-37(44)19-21-52(78)67-69-61(83)55-54(86-55)60(82)66-50-33-46(50)51-34-49(73-76(51)5)43-31-41(30-42(32-43)48-24-28-75(4)72-48)36(2)65-59(81)45-18-9-7-14-38(45)20-22-53(79)68-70-62(84)56-57(87-56)63(85)77-25-10-11-26-77/h6-9,12-18,23-24,27-32,34-36,46,50,54-57H,10-11,19-22,25-26,33H2,1-5H3,(H,64,80)(H,65,81)(H,66,82)(H,67,78)(H,68,79)(H,69,83)(H,70,84)/t35-,36-,46?,50?,54+,55+,56+,57?/m1/s1
InChIKeyOLGJEOIRDOSSRC-NCOTZFDASA-N
MW1181.32 g/mol
LogP3.86
Rot. Bonds21

About (2S,3S)-N-[2-[1-methyl-3-[3-(1-methylpyrazol-3-yl)-5-[(1R)-1-[[2-[3-oxo-3-[2-[(2S)-3-(pyrrolidine-1-carbonyl)oxirane-2-carbonyl]hydrazinyl]propyl]benzoyl]amino]ethyl]phenyl]pyrazol-5-yl]cyclopropyl]-3-[[3-[2-[[(1R)-1-[3-(1-methylpyrazol-3-yl)phenyl]ethyl]carbamoyl]phenyl]propanoylamino]carbamoyl]oxirane-2-carboxamide

(2S,3S)-N-[2-[1-methyl-3-[3-(1-methylpyrazol-3-yl)-5-[(1R)-1-[[2-[3-oxo-3-[2-[(2S)-3-(pyrrolidine-1-carbonyl)oxirane-2-carbonyl]hydrazinyl]propyl]benzoyl]amino]ethyl]phenyl]pyrazol-5-yl]cyclopropyl]-3-[[3-[2-[[(1R)-1-[3-(1-methylpyrazol-3-yl)phenyl]ethyl]carbamoyl]phenyl]propanoylamino]carbamoyl]oxirane-2-carboxamide (PubChem CID 176708659) has the molecular formula C63H68N14O10 and a molecular weight of 1181.32 g/mol. Its IUPAC name is (2S,3S)-N-[2-[1-methyl-3-[3-(1-methylpyrazol-3-yl)-5-[(1R)-1-[[2-[3-oxo-3-[2-[(2S)-3-(pyrrolidine-1-carbonyl)oxirane-2-carbonyl]hydrazinyl]propyl]benzoyl]amino]ethyl]phenyl]pyrazol-5-yl]cyclopropyl]-3-[[3-[2-[[(1R)-1-[3-(1-methylpyrazol-3-yl)phenyl]ethyl]carbamoyl]phenyl]propanoylamino]carbamoyl]oxirane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-[2-[1-methyl-3-[3-(1-methylpyrazol-3-yl)-5-[(1R)-1-[[2-[3-oxo-3-[2-[(2S)-3-(pyrrolidine-1-carbonyl)oxirane-2-carbonyl]hydrazinyl]propyl]benzoyl]amino]ethyl]phenyl]pyrazol-5-yl]cyclopropyl]-3-[[3-[2-[[(1R)-1-[3-(1-methylpyrazol-3-yl)phenyl]ethyl]carbamoyl]phenyl]propanoylamino]carbamoyl]oxirane-2-carboxamide
PubChem CID176708659
Molecular FormulaC63H68N14O10
Molecular Weight1181.32 g/mol
Exact Mass1180.52
IUPAC Name(2S,3S)-N-[2-[1-methyl-3-[3-(1-methylpyrazol-3-yl)-5-[(1R)-1-[[2-[3-oxo-3-[2-[(2S)-3-(pyrrolidine-1-carbonyl)oxirane-2-carbonyl]hydrazinyl]propyl]benzoyl]amino]ethyl]phenyl]pyrazol-5-yl]cyclopropyl]-3-[[3-[2-[[(1R)-1-[3-(1-methylpyrazol-3-yl)phenyl]ethyl]carbamoyl]phenyl]propanoylamino]carbamoyl]oxirane-2-carboxamide
SMILESC[C@@H](NC(=O)c1ccccc1CCC(=O)NNC(=O)[C@H]1OC1C(=O)N1CCCC1)c1cc(-c2ccn(C)n2)cc(-c2cc(C3CC3NC(=O)[C@H]3O[C@@H]3C(=O)NNC(=O)CCc3ccccc3C(=O)N[C@H](C)c3cccc(-c4ccn(C)n4)c3)n(C)n2)c1
InChIInChI=1S/C63H68N14O10/c1-35(39-15-12-16-40(29-39)47-23-27-74(3)71-47)64-58(80)44-17-8-6-13-37(44)19-21-52(78)67-69-61(83)55-54(86-55)60(82)66-50-33-46(50)51-34-49(73-76(51)5)43-31-41(30-42(32-43)48-24-28-75(4)72-48)36(2)65-59(81)45-18-9-7-14-38(45)20-22-53(79)68-70-62(84)56-57(87-56)63(85)77-25-10-11-26-77/h6-9,12-18,23-24,27-32,34-36,46,50,54-57H,10-11,19-22,25-26,33H2,1-5H3,(H,64,80)(H,65,81)(H,66,82)(H,67,78)(H,68,79)(H,69,83)(H,70,84)/t35-,36-,46?,50?,54+,55+,56+,57?/m1/s1
InChIKeyOLGJEOIRDOSSRC-NCOTZFDASA-N
XLogP3.86
TPSA302.53 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001181.32
LogP ≤ 53.86
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2S,3S)-N-[2-[1-methyl-3-[3-(1-methylpyrazol-3-yl)-5-[(1R)-1-[[2-[3-oxo-3-[2-[(2S)-3-(pyrrolidine-1-carbonyl)oxirane-2-carbonyl]hydrazinyl]propyl]benzoyl]amino]ethyl]phenyl]pyrazol-5-yl]cyclopropyl]-3-[[3-[2-[[(1R)-1-[3-(1-methylpyrazol-3-yl)phenyl]ethyl]carbamoyl]phenyl]propanoylamino]carbamoyl]oxirane-2-carboxamide with MolForge

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Related Compounds

(2S,3S)-N,N-dimethyl-3-[[3-[2-[[(1R)-1-(3-thiophen-2-ylphenyl)ethyl]carbamoyl]phenyl]propanoylamino]carbamoyl]oxirane-2-carboxamide
CID 176708654
methyl (2R)-3-[[3-[2-[[(1R)-1-(3-thiophen-2-ylphenyl)ethyl]carbamoyl]phenyl]propanoylamino]carbamoyl]oxirane-2-carboxylate
CID 176708679
[(2R,3R)-3-carboxyoxiran-2-yl]-oxo-[2-[3-[2-[[(1R)-1-(3-thiophen-2-ylphenyl)ethyl]carbamoyl]phenyl]propanoyl]hydrazinyl]azanium
CID 176708724
N-[4-[4-amino-2-[[(1R)-1-[3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]phenyl]ethyl]carbamoyl]phenyl]-2-oxobutyl]-3-(1-methoxyethenyl)oxirane-2-carboxamide
CID 176708676
2-[3-[1-(1-methylpyrazol-4-yl)ethylamino]-3-oxopropyl]benzoic acid
CID 120550055
methyl (E)-4-oxo-4-[2-[3-[2-[[(1R)-1-(5-thiophen-2-yl-3-pyridinyl)ethyl]carbamoyl]phenyl]propanoyl]hydrazinyl]but-2-enoate
CID 176708627
2-[3-(2,6-dichlorophenyl)propanoylamino]-N-[(1S)-1-phenylethyl]benzamide
CID 100600751
3-[3-[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]propanoylamino]azetidine-1-carboxylic acid
CID 170337641
4-[(1S)-1-[[5-(1-methylpyrazol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
CID 176772051
2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N-[(1S)-1-(4-phenylphenyl)ethyl]acetamide
CID 40895557
N-(1-phenylethyl)-2-[3-(3-pyrimidin-5-ylphenyl)pyrazol-1-yl]acetamide
CID 45177485
methyl 3-[2-[1-[3-(1-methylpyrazol-4-yl)naphthalen-1-yl]ethylcarbamoyl]phenyl]propanoate
CID 171792121

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[2-[1-methyl-3-[3-(1-methylpyrazol-3-yl)-5-[(1R)-1-[[2-[3-oxo-3-[2-[(2S)-3-(pyrrolidine-1-carbonyl)oxirane-2-carbonyl]hydrazinyl]propyl]benzoyl]amino]ethyl]phenyl]pyrazol-5-yl]cyclopropyl]-3-[[3-[2-[[(1R)-1-[3-(1-methylpyrazol-3-yl)phenyl]ethyl]carbamoyl]phenyl]propanoylamino]carbamoyl]oxirane-2-carboxamide?
The IUPAC name of (2S,3S)-N-[2-[1-methyl-3-[3-(1-methylpyrazol-3-yl)-5-[(1R)-1-[[2-[3-oxo-3-[2-[(2S)-3-(pyrrolidine-1-carbonyl)oxirane-2-carbonyl]hydrazinyl]propyl]benzoyl]amino]ethyl]phenyl]pyrazol-5-yl]cyclopropyl]-3-[[3-[2-[[(1R)-1-[3-(1-methylpyrazol-3-yl)phenyl]ethyl]carbamoyl]phenyl]propanoylamino]carbamoyl]oxirane-2-carboxamide (CID 176708659) is (2S,3S)-N-[2-[1-methyl-3-[3-(1-methylpyrazol-3-yl)-5-[(1R)-1-[[2-[3-oxo-3-[2-[(2S)-3-(pyrrolidine-1-carbonyl)oxirane-2-carbonyl]hydrazinyl]propyl]benzoyl]amino]ethyl]phenyl]pyrazol-5-yl]cyclopropyl]-3-[[3-[2-[[(1R)-1-[3-(1-methylpyrazol-3-yl)phenyl]ethyl]carbamoyl]phenyl]propanoylamino]carbamoyl]oxirane-2-carboxamide.
What is the SMILES notation for (2S,3S)-N-[2-[1-methyl-3-[3-(1-methylpyrazol-3-yl)-5-[(1R)-1-[[2-[3-oxo-3-[2-[(2S)-3-(pyrrolidine-1-carbonyl)oxirane-2-carbonyl]hydrazinyl]propyl]benzoyl]amino]ethyl]phenyl]pyrazol-5-yl]cyclopropyl]-3-[[3-[2-[[(1R)-1-[3-(1-methylpyrazol-3-yl)phenyl]ethyl]carbamoyl]phenyl]propanoylamino]carbamoyl]oxirane-2-carboxamide?
The canonical SMILES for (2S,3S)-N-[2-[1-methyl-3-[3-(1-methylpyrazol-3-yl)-5-[(1R)-1-[[2-[3-oxo-3-[2-[(2S)-3-(pyrrolidine-1-carbonyl)oxirane-2-carbonyl]hydrazinyl]propyl]benzoyl]amino]ethyl]phenyl]pyrazol-5-yl]cyclopropyl]-3-[[3-[2-[[(1R)-1-[3-(1-methylpyrazol-3-yl)phenyl]ethyl]carbamoyl]phenyl]propanoylamino]carbamoyl]oxirane-2-carboxamide is C[C@@H](NC(=O)c1ccccc1CCC(=O)NNC(=O)[C@H]1OC1C(=O)N1CCCC1)c1cc(-c2ccn(C)n2)cc(-c2cc(C3CC3NC(=O)[C@H]3O[C@@H]3C(=O)NNC(=O)CCc3ccccc3C(=O)N[C@H](C)c3cccc(-c4ccn(C)n4)c3)n(C)n2)c1.
What is the InChIKey of (2S,3S)-N-[2-[1-methyl-3-[3-(1-methylpyrazol-3-yl)-5-[(1R)-1-[[2-[3-oxo-3-[2-[(2S)-3-(pyrrolidine-1-carbonyl)oxirane-2-carbonyl]hydrazinyl]propyl]benzoyl]amino]ethyl]phenyl]pyrazol-5-yl]cyclopropyl]-3-[[3-[2-[[(1R)-1-[3-(1-methylpyrazol-3-yl)phenyl]ethyl]carbamoyl]phenyl]propanoylamino]carbamoyl]oxirane-2-carboxamide?
The InChIKey is OLGJEOIRDOSSRC-NCOTZFDASA-N. The full InChI is InChI=1S/C63H68N14O10/c1-35(39-15-12-16-40(29-39)47-23-27-74(3)71-47)64-58(80)44-17-8-6-13-37(44)19-21-52(78)67-69-61(83)55-54(86-55)60(82)66-50-33-46(50)51-34-49(73-76(51)5)43-31-41(30-42(32-43)48-24-28-75(4)72-48)36(2)65-59(81)45-18-9-7-14-38(45)20-22-53(79)68-70-62(84)56-57(87-56)63(85)77-25-10-11-26-77/h6-9,12-18,23-24,27-32,34-36,46,50,54-57H,10-11,19-22,25-26,33H2,1-5H3,(H,64,80)(H,65,81)(H,66,82)(H,67,78)(H,68,79)(H,69,83)(H,70,84)/t35-,36-,46?,50?,54+,55+,56+,57?/m1/s1.
What are the key properties of (2S,3S)-N-[2-[1-methyl-3-[3-(1-methylpyrazol-3-yl)-5-[(1R)-1-[[2-[3-oxo-3-[2-[(2S)-3-(pyrrolidine-1-carbonyl)oxirane-2-carbonyl]hydrazinyl]propyl]benzoyl]amino]ethyl]phenyl]pyrazol-5-yl]cyclopropyl]-3-[[3-[2-[[(1R)-1-[3-(1-methylpyrazol-3-yl)phenyl]ethyl]carbamoyl]phenyl]propanoylamino]carbamoyl]oxirane-2-carboxamide?
(2S,3S)-N-[2-[1-methyl-3-[3-(1-methylpyrazol-3-yl)-5-[(1R)-1-[[2-[3-oxo-3-[2-[(2S)-3-(pyrrolidine-1-carbonyl)oxirane-2-carbonyl]hydrazinyl]propyl]benzoyl]amino]ethyl]phenyl]pyrazol-5-yl]cyclopropyl]-3-[[3-[2-[[(1R)-1-[3-(1-methylpyrazol-3-yl)phenyl]ethyl]carbamoyl]phenyl]propanoylamino]carbamoyl]oxirane-2-carboxamide has a molecular weight of 1181.32 g/mol, XLogP of 3.86, 21 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[2-[1-methyl-3-[3-(1-methylpyrazol-3-yl)-5-[(1R)-1-[[2-[3-oxo-3-[2-[(2S)-3-(pyrrolidine-1-carbonyl)oxirane-2-carbonyl]hydrazinyl]propyl]benzoyl]amino]ethyl]phenyl]pyrazol-5-yl]cyclopropyl]-3-[[3-[2-[[(1R)-1-[3-(1-methylpyrazol-3-yl)phenyl]ethyl]carbamoyl]phenyl]propanoylamino]carbamoyl]oxirane-2-carboxamide is sourced from PubChem (CID 176708659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).