2-amino-N-[3-[[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]pentan-3-yl]-2-ethylbutanamide

C28H52N4O4 — CID 58669376

IUPAC2-amino-N-[3-[[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]pentan-3-yl]-2-ethylbutanamide
SMILESCCC(N)(CC)C(=O)NC(CC)(CC)C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(C)=O)C(C)C)C(C)(C)C
InChIInChI=1S/C28H52N4O4/c1-13-27(29,14-2)24(35)31-28(15-3,16-4)25(36)30-22(26(9,10)11)23(34)32(12)21(18(5)6)17-19(7)20(8)33/h17-18,21-22H,13-16,29H2,1-12H3,(H,30,36)(H,31,35)/b19-17+/t21-,22-/m1/s1
InChIKeyMNZMXNXHAKJKMI-BNDIJROSSA-N
MW508.75 g/mol
LogP3.73
Rot. Bonds13

About 2-amino-N-[3-[[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]pentan-3-yl]-2-ethylbutanamide

2-amino-N-[3-[[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]pentan-3-yl]-2-ethylbutanamide (PubChem CID 58669376) has the molecular formula C28H52N4O4 and a molecular weight of 508.75 g/mol. Its IUPAC name is 2-amino-N-[3-[[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]pentan-3-yl]-2-ethylbutanamide.

Molecular Properties

Compound Name2-amino-N-[3-[[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]pentan-3-yl]-2-ethylbutanamide
PubChem CID58669376
Molecular FormulaC28H52N4O4
Molecular Weight508.75 g/mol
Exact Mass508.40
IUPAC Name2-amino-N-[3-[[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]pentan-3-yl]-2-ethylbutanamide
SMILESCCC(N)(CC)C(=O)NC(CC)(CC)C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(C)=O)C(C)C)C(C)(C)C
InChIInChI=1S/C28H52N4O4/c1-13-27(29,14-2)24(35)31-28(15-3,16-4)25(36)30-22(26(9,10)11)23(34)32(12)21(18(5)6)17-19(7)20(8)33/h17-18,21-22H,13-16,29H2,1-12H3,(H,30,36)(H,31,35)/b19-17+/t21-,22-/m1/s1
InChIKeyMNZMXNXHAKJKMI-BNDIJROSSA-N
XLogP3.73
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.75
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-amino-N-[3-[[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]pentan-3-yl]-2-ethylbutanamide with MolForge

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Related Compounds

CID 163105841
CID 163105841
CID 10003908
CID 10003908
CID 21031770
CID 21031770
CID 58649859
CID 58649859
CID 58649961
CID 58649961
CID 58649984
CID 58649984
CID 58650066
CID 58650066
CID 58650183
CID 58650183
CID 58650425
CID 58650425
CID 58650536
CID 58650536
CID 58650543
CID 58650543
CID 58667846
CID 58667846

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-[[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]pentan-3-yl]-2-ethylbutanamide?
The IUPAC name of 2-amino-N-[3-[[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]pentan-3-yl]-2-ethylbutanamide (CID 58669376) is 2-amino-N-[3-[[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]pentan-3-yl]-2-ethylbutanamide.
What is the SMILES notation for 2-amino-N-[3-[[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]pentan-3-yl]-2-ethylbutanamide?
The canonical SMILES for 2-amino-N-[3-[[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]pentan-3-yl]-2-ethylbutanamide is CCC(N)(CC)C(=O)NC(CC)(CC)C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(C)=O)C(C)C)C(C)(C)C.
What is the InChIKey of 2-amino-N-[3-[[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]pentan-3-yl]-2-ethylbutanamide?
The InChIKey is MNZMXNXHAKJKMI-BNDIJROSSA-N. The full InChI is InChI=1S/C28H52N4O4/c1-13-27(29,14-2)24(35)31-28(15-3,16-4)25(36)30-22(26(9,10)11)23(34)32(12)21(18(5)6)17-19(7)20(8)33/h17-18,21-22H,13-16,29H2,1-12H3,(H,30,36)(H,31,35)/b19-17+/t21-,22-/m1/s1.
What are the key properties of 2-amino-N-[3-[[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]pentan-3-yl]-2-ethylbutanamide?
2-amino-N-[3-[[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]pentan-3-yl]-2-ethylbutanamide has a molecular weight of 508.75 g/mol, XLogP of 3.73, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[3-[[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]pentan-3-yl]-2-ethylbutanamide is sourced from PubChem (CID 58669376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).