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

C30H40N6O6 — CID 511137

IUPACN-[(2R)-3-methyl-1-[[(2R)-3-methyl-1-oxo-1-[(2S,4R)-2-(1-oxobutan-2-ylcarbamoyl)-4-phenoxypyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]pyrazine-2-carboxamide
SMILESCCC(C=O)NC(=O)[C@@H]1C[C@@H](Oc2ccccc2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C
InChIInChI=1S/C30H40N6O6/c1-6-20(17-37)33-28(39)24-14-22(42-21-10-8-7-9-11-21)16-36(24)30(41)26(19(4)5)35-29(40)25(18(2)3)34-27(38)23-15-31-12-13-32-23/h7-13,15,17-20,22,24-26H,6,14,16H2,1-5H3,(H,33,39)(H,34,38)(H,35,40)/t20?,22-,24+,25-,26-/m1/s1
InChIKeyNVAZMCXPFVMSAB-JROICFCCSA-N
MW580.69 g/mol
LogP1.51
Rot. Bonds13

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

N-[(2R)-3-methyl-1-[[(2R)-3-methyl-1-oxo-1-[(2S,4R)-2-(1-oxobutan-2-ylcarbamoyl)-4-phenoxypyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]pyrazine-2-carboxamide (PubChem CID 511137) has the molecular formula C30H40N6O6 and a molecular weight of 580.69 g/mol. Its IUPAC name is N-[(2R)-3-methyl-1-[[(2R)-3-methyl-1-oxo-1-[(2S,4R)-2-(1-oxobutan-2-ylcarbamoyl)-4-phenoxypyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(2R)-3-methyl-1-[[(2R)-3-methyl-1-oxo-1-[(2S,4R)-2-(1-oxobutan-2-ylcarbamoyl)-4-phenoxypyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]pyrazine-2-carboxamide
PubChem CID511137
Molecular FormulaC30H40N6O6
Molecular Weight580.69 g/mol
Exact Mass580.30
IUPAC NameN-[(2R)-3-methyl-1-[[(2R)-3-methyl-1-oxo-1-[(2S,4R)-2-(1-oxobutan-2-ylcarbamoyl)-4-phenoxypyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]pyrazine-2-carboxamide
SMILESCCC(C=O)NC(=O)[C@@H]1C[C@@H](Oc2ccccc2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C
InChIInChI=1S/C30H40N6O6/c1-6-20(17-37)33-28(39)24-14-22(42-21-10-8-7-9-11-21)16-36(24)30(41)26(19(4)5)35-29(40)25(18(2)3)34-27(38)23-15-31-12-13-32-23/h7-13,15,17-20,22,24-26H,6,14,16H2,1-5H3,(H,33,39)(H,34,38)(H,35,40)/t20?,22-,24+,25-,26-/m1/s1
InChIKeyNVAZMCXPFVMSAB-JROICFCCSA-N
XLogP1.51
TPSA159.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.69
LogP ≤ 51.51
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-[(2R)-3-methyl-1-[[(2R)-3-methyl-1-oxo-1-[(2S,4R)-2-(1-oxobutan-2-ylcarbamoyl)-4-phenoxypyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]pyrazine-2-carboxamide?
The IUPAC name of N-[(2R)-3-methyl-1-[[(2R)-3-methyl-1-oxo-1-[(2S,4R)-2-(1-oxobutan-2-ylcarbamoyl)-4-phenoxypyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]pyrazine-2-carboxamide (CID 511137) is N-[(2R)-3-methyl-1-[[(2R)-3-methyl-1-oxo-1-[(2S,4R)-2-(1-oxobutan-2-ylcarbamoyl)-4-phenoxypyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[(2R)-3-methyl-1-[[(2R)-3-methyl-1-oxo-1-[(2S,4R)-2-(1-oxobutan-2-ylcarbamoyl)-4-phenoxypyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]pyrazine-2-carboxamide?
The canonical SMILES for N-[(2R)-3-methyl-1-[[(2R)-3-methyl-1-oxo-1-[(2S,4R)-2-(1-oxobutan-2-ylcarbamoyl)-4-phenoxypyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]pyrazine-2-carboxamide is CCC(C=O)NC(=O)[C@@H]1C[C@@H](Oc2ccccc2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C.
What is the InChIKey of N-[(2R)-3-methyl-1-[[(2R)-3-methyl-1-oxo-1-[(2S,4R)-2-(1-oxobutan-2-ylcarbamoyl)-4-phenoxypyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]pyrazine-2-carboxamide?
The InChIKey is NVAZMCXPFVMSAB-JROICFCCSA-N. The full InChI is InChI=1S/C30H40N6O6/c1-6-20(17-37)33-28(39)24-14-22(42-21-10-8-7-9-11-21)16-36(24)30(41)26(19(4)5)35-29(40)25(18(2)3)34-27(38)23-15-31-12-13-32-23/h7-13,15,17-20,22,24-26H,6,14,16H2,1-5H3,(H,33,39)(H,34,38)(H,35,40)/t20?,22-,24+,25-,26-/m1/s1.
What are the key properties of N-[(2R)-3-methyl-1-[[(2R)-3-methyl-1-oxo-1-[(2S,4R)-2-(1-oxobutan-2-ylcarbamoyl)-4-phenoxypyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]pyrazine-2-carboxamide?
N-[(2R)-3-methyl-1-[[(2R)-3-methyl-1-oxo-1-[(2S,4R)-2-(1-oxobutan-2-ylcarbamoyl)-4-phenoxypyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]pyrazine-2-carboxamide has a molecular weight of 580.69 g/mol, XLogP of 1.51, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-methyl-1-[[(2R)-3-methyl-1-oxo-1-[(2S,4R)-2-(1-oxobutan-2-ylcarbamoyl)-4-phenoxypyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 511137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).