(2S,4R)-N-[(2S)-1-[[(2S)-4-benzamido-1-(hydroxyamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-fluoro-1-hexanoyl-N-methylpyrrolidine-2-carboxamide

C29H44FN5O6 — CID 135370401

IUPAC(2S,4R)-N-[(2S)-1-[[(2S)-4-benzamido-1-(hydroxyamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-fluoro-1-hexanoyl-N-methylpyrrolidine-2-carboxamide
SMILESCCCCCC(=O)N1C[C@H](F)C[C@H]1C(=O)N(C)[C@H](C(=O)N[C@@H](CCNC(=O)c1ccccc1)C(=O)NO)C(C)CC
InChIInChI=1S/C29H44FN5O6/c1-5-7-9-14-24(36)35-18-21(30)17-23(35)29(40)34(4)25(19(3)6-2)28(39)32-22(27(38)33-41)15-16-31-26(37)20-12-10-8-11-13-20/h8,10-13,19,21-23,25,41H,5-7,9,14-18H2,1-4H3,(H,31,37)(H,32,39)(H,33,38)/t19?,21-,22+,23+,25+/m1/s1
InChIKeyKKMGMVINNFYZQX-LIOLAMKISA-N
MW577.70 g/mol
LogP2.19
Rot. Bonds15

About (2S,4R)-N-[(2S)-1-[[(2S)-4-benzamido-1-(hydroxyamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-fluoro-1-hexanoyl-N-methylpyrrolidine-2-carboxamide

(2S,4R)-N-[(2S)-1-[[(2S)-4-benzamido-1-(hydroxyamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-fluoro-1-hexanoyl-N-methylpyrrolidine-2-carboxamide (PubChem CID 135370401) has the molecular formula C29H44FN5O6 and a molecular weight of 577.70 g/mol. Its IUPAC name is (2S,4R)-N-[(2S)-1-[[(2S)-4-benzamido-1-(hydroxyamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-fluoro-1-hexanoyl-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(2S)-1-[[(2S)-4-benzamido-1-(hydroxyamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-fluoro-1-hexanoyl-N-methylpyrrolidine-2-carboxamide
PubChem CID135370401
Molecular FormulaC29H44FN5O6
Molecular Weight577.70 g/mol
Exact Mass577.33
IUPAC Name(2S,4R)-N-[(2S)-1-[[(2S)-4-benzamido-1-(hydroxyamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-fluoro-1-hexanoyl-N-methylpyrrolidine-2-carboxamide
SMILESCCCCCC(=O)N1C[C@H](F)C[C@H]1C(=O)N(C)[C@H](C(=O)N[C@@H](CCNC(=O)c1ccccc1)C(=O)NO)C(C)CC
InChIInChI=1S/C29H44FN5O6/c1-5-7-9-14-24(36)35-18-21(30)17-23(35)29(40)34(4)25(19(3)6-2)28(39)32-22(27(38)33-41)15-16-31-26(37)20-12-10-8-11-13-20/h8,10-13,19,21-23,25,41H,5-7,9,14-18H2,1-4H3,(H,31,37)(H,32,39)(H,33,38)/t19?,21-,22+,23+,25+/m1/s1
InChIKeyKKMGMVINNFYZQX-LIOLAMKISA-N
XLogP2.19
TPSA148.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.70
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(2S)-1-[[(2S)-4-benzamido-1-(hydroxyamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-fluoro-1-hexanoyl-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(2S)-1-[[(2S)-4-benzamido-1-(hydroxyamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-fluoro-1-hexanoyl-N-methylpyrrolidine-2-carboxamide (CID 135370401) is (2S,4R)-N-[(2S)-1-[[(2S)-4-benzamido-1-(hydroxyamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-fluoro-1-hexanoyl-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(2S)-1-[[(2S)-4-benzamido-1-(hydroxyamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-fluoro-1-hexanoyl-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(2S)-1-[[(2S)-4-benzamido-1-(hydroxyamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-fluoro-1-hexanoyl-N-methylpyrrolidine-2-carboxamide is CCCCCC(=O)N1C[C@H](F)C[C@H]1C(=O)N(C)[C@H](C(=O)N[C@@H](CCNC(=O)c1ccccc1)C(=O)NO)C(C)CC.
What is the InChIKey of (2S,4R)-N-[(2S)-1-[[(2S)-4-benzamido-1-(hydroxyamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-fluoro-1-hexanoyl-N-methylpyrrolidine-2-carboxamide?
The InChIKey is KKMGMVINNFYZQX-LIOLAMKISA-N. The full InChI is InChI=1S/C29H44FN5O6/c1-5-7-9-14-24(36)35-18-21(30)17-23(35)29(40)34(4)25(19(3)6-2)28(39)32-22(27(38)33-41)15-16-31-26(37)20-12-10-8-11-13-20/h8,10-13,19,21-23,25,41H,5-7,9,14-18H2,1-4H3,(H,31,37)(H,32,39)(H,33,38)/t19?,21-,22+,23+,25+/m1/s1.
What are the key properties of (2S,4R)-N-[(2S)-1-[[(2S)-4-benzamido-1-(hydroxyamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-fluoro-1-hexanoyl-N-methylpyrrolidine-2-carboxamide?
(2S,4R)-N-[(2S)-1-[[(2S)-4-benzamido-1-(hydroxyamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-fluoro-1-hexanoyl-N-methylpyrrolidine-2-carboxamide has a molecular weight of 577.70 g/mol, XLogP of 2.19, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(2S)-1-[[(2S)-4-benzamido-1-(hydroxyamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-fluoro-1-hexanoyl-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 135370401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).