N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[[(2S)-1-oxopentan-2-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]pyrazine-2-carboxamide

C32H44N6O6 — CID 511153

IUPACN-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[[(2S)-1-oxopentan-2-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]pyrazine-2-carboxamide
SMILESCCC[C@@H](C=O)NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)C
InChIInChI=1S/C32H44N6O6/c1-6-10-23(18-39)35-30(41)26-15-24(44-19-22-11-8-7-9-12-22)17-38(26)32(43)28(21(4)5)37-31(42)27(20(2)3)36-29(40)25-16-33-13-14-34-25/h7-9,11-14,16,18,20-21,23-24,26-28H,6,10,15,17,19H2,1-5H3,(H,35,41)(H,36,40)(H,37,42)/t23-,24+,26-,27-,28-/m0/s1
InChIKeyYJCPUDSWNMPWDB-JOMDOPAKSA-N
MW608.74 g/mol
LogP2.04
Rot. Bonds15

About N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[[(2S)-1-oxopentan-2-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]pyrazine-2-carboxamide

N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[[(2S)-1-oxopentan-2-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]pyrazine-2-carboxamide (PubChem CID 511153) has the molecular formula C32H44N6O6 and a molecular weight of 608.74 g/mol. Its IUPAC name is N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[[(2S)-1-oxopentan-2-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[[(2S)-1-oxopentan-2-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]pyrazine-2-carboxamide
PubChem CID511153
Molecular FormulaC32H44N6O6
Molecular Weight608.74 g/mol
Exact Mass608.33
IUPAC NameN-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[[(2S)-1-oxopentan-2-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]pyrazine-2-carboxamide
SMILESCCC[C@@H](C=O)NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)C
InChIInChI=1S/C32H44N6O6/c1-6-10-23(18-39)35-30(41)26-15-24(44-19-22-11-8-7-9-12-22)17-38(26)32(43)28(21(4)5)37-31(42)27(20(2)3)36-29(40)25-16-33-13-14-34-25/h7-9,11-14,16,18,20-21,23-24,26-28H,6,10,15,17,19H2,1-5H3,(H,35,41)(H,36,40)(H,37,42)/t23-,24+,26-,27-,28-/m0/s1
InChIKeyYJCPUDSWNMPWDB-JOMDOPAKSA-N
XLogP2.04
TPSA159.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.74
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[[(2S)-1-oxopentan-2-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]pyrazine-2-carboxamide?
The IUPAC name of N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[[(2S)-1-oxopentan-2-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]pyrazine-2-carboxamide (CID 511153) is N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[[(2S)-1-oxopentan-2-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[[(2S)-1-oxopentan-2-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]pyrazine-2-carboxamide?
The canonical SMILES for N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[[(2S)-1-oxopentan-2-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]pyrazine-2-carboxamide is CCC[C@@H](C=O)NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)C.
What is the InChIKey of N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[[(2S)-1-oxopentan-2-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]pyrazine-2-carboxamide?
The InChIKey is YJCPUDSWNMPWDB-JOMDOPAKSA-N. The full InChI is InChI=1S/C32H44N6O6/c1-6-10-23(18-39)35-30(41)26-15-24(44-19-22-11-8-7-9-12-22)17-38(26)32(43)28(21(4)5)37-31(42)27(20(2)3)36-29(40)25-16-33-13-14-34-25/h7-9,11-14,16,18,20-21,23-24,26-28H,6,10,15,17,19H2,1-5H3,(H,35,41)(H,36,40)(H,37,42)/t23-,24+,26-,27-,28-/m0/s1.
What are the key properties of N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[[(2S)-1-oxopentan-2-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]pyrazine-2-carboxamide?
N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[[(2S)-1-oxopentan-2-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]pyrazine-2-carboxamide has a molecular weight of 608.74 g/mol, XLogP of 2.04, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[[(2S)-1-oxopentan-2-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 511153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).