5-methyl-N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]-1H-pyrazole-3-carboxamide

C30H43N5O5 — CID 44591473

IUPAC5-methyl-N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]-1H-pyrazole-3-carboxamide
SMILESCc1cc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)n[nH]1
InChIInChI=1S/C30H43N5O5/c1-18(2)14-23(26(36)30(6)17-40-30)32-27(37)22(13-12-21-10-8-7-9-11-21)31-28(38)24(15-19(3)4)33-29(39)25-16-20(5)34-35-25/h7-11,16,18-19,22-24H,12-15,17H2,1-6H3,(H,31,38)(H,32,37)(H,33,39)(H,34,35)/t22-,23-,24-,30+/m0/s1
InChIKeySLYGMACXNOSIIU-ZUHGBKBGSA-N
MW553.70 g/mol
LogP2.87
Rot. Bonds15

About 5-methyl-N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]-1H-pyrazole-3-carboxamide

5-methyl-N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]-1H-pyrazole-3-carboxamide (PubChem CID 44591473) has the molecular formula C30H43N5O5 and a molecular weight of 553.70 g/mol. Its IUPAC name is 5-methyl-N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]-1H-pyrazole-3-carboxamide
PubChem CID44591473
Molecular FormulaC30H43N5O5
Molecular Weight553.70 g/mol
Exact Mass553.33
IUPAC Name5-methyl-N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]-1H-pyrazole-3-carboxamide
SMILESCc1cc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)n[nH]1
InChIInChI=1S/C30H43N5O5/c1-18(2)14-23(26(36)30(6)17-40-30)32-27(37)22(13-12-21-10-8-7-9-11-21)31-28(38)24(15-19(3)4)33-29(39)25-16-20(5)34-35-25/h7-11,16,18-19,22-24H,12-15,17H2,1-6H3,(H,31,38)(H,32,37)(H,33,39)(H,34,35)/t22-,23-,24-,30+/m0/s1
InChIKeySLYGMACXNOSIIU-ZUHGBKBGSA-N
XLogP2.87
TPSA145.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.70
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-methyl-N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]-1H-pyrazole-3-carboxamide (CID 44591473) is 5-methyl-N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-methyl-N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-methyl-N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]-1H-pyrazole-3-carboxamide is Cc1cc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)n[nH]1.
What is the InChIKey of 5-methyl-N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]-1H-pyrazole-3-carboxamide?
The InChIKey is SLYGMACXNOSIIU-ZUHGBKBGSA-N. The full InChI is InChI=1S/C30H43N5O5/c1-18(2)14-23(26(36)30(6)17-40-30)32-27(37)22(13-12-21-10-8-7-9-11-21)31-28(38)24(15-19(3)4)33-29(39)25-16-20(5)34-35-25/h7-11,16,18-19,22-24H,12-15,17H2,1-6H3,(H,31,38)(H,32,37)(H,33,39)(H,34,35)/t22-,23-,24-,30+/m0/s1.
What are the key properties of 5-methyl-N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]-1H-pyrazole-3-carboxamide?
5-methyl-N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]-1H-pyrazole-3-carboxamide has a molecular weight of 553.70 g/mol, XLogP of 2.87, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 44591473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).