(2S)-N-[(2S)-3,3-dimethyl-1-(2-morpholin-4-ylethylamino)-1-oxobutan-2-yl]-2-[(1R)-1-[formyl(hydroxy)amino]ethyl]-5-phenylpentanamide

C26H42N4O5 — CID 85472541

IUPAC(2S)-N-[(2S)-3,3-dimethyl-1-(2-morpholin-4-ylethylamino)-1-oxobutan-2-yl]-2-[(1R)-1-[formyl(hydroxy)amino]ethyl]-5-phenylpentanamide
SMILESC[C@H](C(CCCc1ccccc1)C(=O)N[C@H](C(=O)NCCN1CCOCC1)C(C)(C)C)N(O)C=O
InChIInChI=1S/C26H42N4O5/c1-20(30(34)19-31)22(12-8-11-21-9-6-5-7-10-21)24(32)28-23(26(2,3)4)25(33)27-13-14-29-15-17-35-18-16-29/h5-7,9-10,19-20,22-23,34H,8,11-18H2,1-4H3,(H,27,33)(H,28,32)/t20-,22?,23-/m1/s1
InChIKeyIIIQVNBDRVHABI-WPLVIQRKSA-N
MW490.65 g/mol
LogP1.84
Rot. Bonds13

About (2S)-N-[(2S)-3,3-dimethyl-1-(2-morpholin-4-ylethylamino)-1-oxobutan-2-yl]-2-[(1R)-1-[formyl(hydroxy)amino]ethyl]-5-phenylpentanamide

(2S)-N-[(2S)-3,3-dimethyl-1-(2-morpholin-4-ylethylamino)-1-oxobutan-2-yl]-2-[(1R)-1-[formyl(hydroxy)amino]ethyl]-5-phenylpentanamide (PubChem CID 85472541) has the molecular formula C26H42N4O5 and a molecular weight of 490.65 g/mol. Its IUPAC name is (2S)-N-[(2S)-3,3-dimethyl-1-(2-morpholin-4-ylethylamino)-1-oxobutan-2-yl]-2-[(1R)-1-[formyl(hydroxy)amino]ethyl]-5-phenylpentanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-3,3-dimethyl-1-(2-morpholin-4-ylethylamino)-1-oxobutan-2-yl]-2-[(1R)-1-[formyl(hydroxy)amino]ethyl]-5-phenylpentanamide
PubChem CID85472541
Molecular FormulaC26H42N4O5
Molecular Weight490.65 g/mol
Exact Mass490.32
IUPAC Name(2S)-N-[(2S)-3,3-dimethyl-1-(2-morpholin-4-ylethylamino)-1-oxobutan-2-yl]-2-[(1R)-1-[formyl(hydroxy)amino]ethyl]-5-phenylpentanamide
SMILESC[C@H](C(CCCc1ccccc1)C(=O)N[C@H](C(=O)NCCN1CCOCC1)C(C)(C)C)N(O)C=O
InChIInChI=1S/C26H42N4O5/c1-20(30(34)19-31)22(12-8-11-21-9-6-5-7-10-21)24(32)28-23(26(2,3)4)25(33)27-13-14-29-15-17-35-18-16-29/h5-7,9-10,19-20,22-23,34H,8,11-18H2,1-4H3,(H,27,33)(H,28,32)/t20-,22?,23-/m1/s1
InChIKeyIIIQVNBDRVHABI-WPLVIQRKSA-N
XLogP1.84
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.65
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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)-N-[(2S)-3,3-dimethyl-1-(2-morpholin-4-ylethylamino)-1-oxobutan-2-yl]-2-[(1R)-1-[formyl(hydroxy)amino]ethyl]-5-phenylpentanamide?
The IUPAC name of (2S)-N-[(2S)-3,3-dimethyl-1-(2-morpholin-4-ylethylamino)-1-oxobutan-2-yl]-2-[(1R)-1-[formyl(hydroxy)amino]ethyl]-5-phenylpentanamide (CID 85472541) is (2S)-N-[(2S)-3,3-dimethyl-1-(2-morpholin-4-ylethylamino)-1-oxobutan-2-yl]-2-[(1R)-1-[formyl(hydroxy)amino]ethyl]-5-phenylpentanamide.
What is the SMILES notation for (2S)-N-[(2S)-3,3-dimethyl-1-(2-morpholin-4-ylethylamino)-1-oxobutan-2-yl]-2-[(1R)-1-[formyl(hydroxy)amino]ethyl]-5-phenylpentanamide?
The canonical SMILES for (2S)-N-[(2S)-3,3-dimethyl-1-(2-morpholin-4-ylethylamino)-1-oxobutan-2-yl]-2-[(1R)-1-[formyl(hydroxy)amino]ethyl]-5-phenylpentanamide is C[C@H](C(CCCc1ccccc1)C(=O)N[C@H](C(=O)NCCN1CCOCC1)C(C)(C)C)N(O)C=O.
What is the InChIKey of (2S)-N-[(2S)-3,3-dimethyl-1-(2-morpholin-4-ylethylamino)-1-oxobutan-2-yl]-2-[(1R)-1-[formyl(hydroxy)amino]ethyl]-5-phenylpentanamide?
The InChIKey is IIIQVNBDRVHABI-WPLVIQRKSA-N. The full InChI is InChI=1S/C26H42N4O5/c1-20(30(34)19-31)22(12-8-11-21-9-6-5-7-10-21)24(32)28-23(26(2,3)4)25(33)27-13-14-29-15-17-35-18-16-29/h5-7,9-10,19-20,22-23,34H,8,11-18H2,1-4H3,(H,27,33)(H,28,32)/t20-,22?,23-/m1/s1.
What are the key properties of (2S)-N-[(2S)-3,3-dimethyl-1-(2-morpholin-4-ylethylamino)-1-oxobutan-2-yl]-2-[(1R)-1-[formyl(hydroxy)amino]ethyl]-5-phenylpentanamide?
(2S)-N-[(2S)-3,3-dimethyl-1-(2-morpholin-4-ylethylamino)-1-oxobutan-2-yl]-2-[(1R)-1-[formyl(hydroxy)amino]ethyl]-5-phenylpentanamide has a molecular weight of 490.65 g/mol, XLogP of 1.84, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-3,3-dimethyl-1-(2-morpholin-4-ylethylamino)-1-oxobutan-2-yl]-2-[(1R)-1-[formyl(hydroxy)amino]ethyl]-5-phenylpentanamide is sourced from PubChem (CID 85472541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).