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]pyridazine-4-carboxamide

C29H39N5O5 — CID 42638453

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]pyridazine-4-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1ccnnc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIInChI=1S/C29H39N5O5/c1-18(2)13-22(25(35)29(5)17-39-29)32-28(38)24(15-20-9-7-6-8-10-20)34-27(37)23(14-19(3)4)33-26(36)21-11-12-30-31-16-21/h6-12,16,18-19,22-24H,13-15,17H2,1-5H3,(H,32,38)(H,33,36)(H,34,37)/t22-,23-,24-,29+/m0/s1
InChIKeyPKVUWZNZWDUFHW-HGPRPZRGSA-N
MW537.66 g/mol
LogP2.24
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]pyridazine-4-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]pyridazine-4-carboxamide (PubChem CID 42638453) has the molecular formula C29H39N5O5 and a molecular weight of 537.66 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]pyridazine-4-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]pyridazine-4-carboxamide
PubChem CID42638453
Molecular FormulaC29H39N5O5
Molecular Weight537.66 g/mol
Exact Mass537.30
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]pyridazine-4-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1ccnnc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIInChI=1S/C29H39N5O5/c1-18(2)13-22(25(35)29(5)17-39-29)32-28(38)24(15-20-9-7-6-8-10-20)34-27(37)23(14-19(3)4)33-26(36)21-11-12-30-31-16-21/h6-12,16,18-19,22-24H,13-15,17H2,1-5H3,(H,32,38)(H,33,36)(H,34,37)/t22-,23-,24-,29+/m0/s1
InChIKeyPKVUWZNZWDUFHW-HGPRPZRGSA-N
XLogP2.24
TPSA142.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.66
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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]pyridazine-4-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]pyridazine-4-carboxamide (CID 42638453) 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]pyridazine-4-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]pyridazine-4-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]pyridazine-4-carboxamide is CC(C)C[C@H](NC(=O)c1ccnnc1)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]pyridazine-4-carboxamide?
The InChIKey is PKVUWZNZWDUFHW-HGPRPZRGSA-N. The full InChI is InChI=1S/C29H39N5O5/c1-18(2)13-22(25(35)29(5)17-39-29)32-28(38)24(15-20-9-7-6-8-10-20)34-27(37)23(14-19(3)4)33-26(36)21-11-12-30-31-16-21/h6-12,16,18-19,22-24H,13-15,17H2,1-5H3,(H,32,38)(H,33,36)(H,34,37)/t22-,23-,24-,29+/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]pyridazine-4-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]pyridazine-4-carboxamide has a molecular weight of 537.66 g/mol, XLogP of 2.24, 14 rotatable bonds, 3 hydrogen bond donors, and 7 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]pyridazine-4-carboxamide is sourced from PubChem (CID 42638453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).