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

C28H39N5O5 — CID 42638287

IUPACN-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]-1H-pyrazole-5-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1ccn[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIInChI=1S/C28H39N5O5/c1-17(2)13-21(24(34)28(5)16-38-28)30-27(37)23(15-19-9-7-6-8-10-19)32-26(36)22(14-18(3)4)31-25(35)20-11-12-29-33-20/h6-12,17-18,21-23H,13-16H2,1-5H3,(H,29,33)(H,30,37)(H,31,35)(H,32,36)/t21-,22-,23-,28+/m0/s1
InChIKeyWVEUGDNRQZUQJC-KKQCDPINSA-N
MW525.65 g/mol
LogP2.17
Rot. Bonds14

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

N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]-1H-pyrazole-5-carboxamide (PubChem CID 42638287) has the molecular formula C28H39N5O5 and a molecular weight of 525.65 g/mol. Its IUPAC name is N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]-1H-pyrazole-5-carboxamide
PubChem CID42638287
Molecular FormulaC28H39N5O5
Molecular Weight525.65 g/mol
Exact Mass525.30
IUPAC NameN-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]-1H-pyrazole-5-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1ccn[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIInChI=1S/C28H39N5O5/c1-17(2)13-21(24(34)28(5)16-38-28)30-27(37)23(15-19-9-7-6-8-10-19)32-26(36)22(14-18(3)4)31-25(35)20-11-12-29-33-20/h6-12,17-18,21-23H,13-16H2,1-5H3,(H,29,33)(H,30,37)(H,31,35)(H,32,36)/t21-,22-,23-,28+/m0/s1
InChIKeyWVEUGDNRQZUQJC-KKQCDPINSA-N
XLogP2.17
TPSA145.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.65
LogP ≤ 52.17
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 N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]-1H-pyrazole-5-carboxamide (CID 42638287) is N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]-1H-pyrazole-5-carboxamide is CC(C)C[C@H](NC(=O)c1ccn[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1.
What is the InChIKey of N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]-1H-pyrazole-5-carboxamide?
The InChIKey is WVEUGDNRQZUQJC-KKQCDPINSA-N. The full InChI is InChI=1S/C28H39N5O5/c1-17(2)13-21(24(34)28(5)16-38-28)30-27(37)23(15-19-9-7-6-8-10-19)32-26(36)22(14-18(3)4)31-25(35)20-11-12-29-33-20/h6-12,17-18,21-23H,13-16H2,1-5H3,(H,29,33)(H,30,37)(H,31,35)(H,32,36)/t21-,22-,23-,28+/m0/s1.
What are the key properties of N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]-1H-pyrazole-5-carboxamide?
N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]-1H-pyrazole-5-carboxamide has a molecular weight of 525.65 g/mol, XLogP of 2.17, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 42638287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).