(3S,5R)-3-[[2-[4-fluoro-2-(4-methoxybutylamino)anilino]-2-oxoacetyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid

C28H42FN5O7 — CID 67025364

IUPAC(3S,5R)-3-[[2-[4-fluoro-2-(4-methoxybutylamino)anilino]-2-oxoacetyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid
SMILESCOCCCCNc1cc(F)ccc1NC(=O)C(=O)N(CC(C)C)[C@H]1C[C@@H](C(=O)N2CCOCC2)CN(C(=O)O)C1
InChIInChI=1S/C28H42FN5O7/c1-19(2)16-34(22-14-20(17-33(18-22)28(38)39)26(36)32-9-12-41-13-10-32)27(37)25(35)31-23-7-6-21(29)15-24(23)30-8-4-5-11-40-3/h6-7,15,19-20,22,30H,4-5,8-14,16-18H2,1-3H3,(H,31,35)(H,38,39)/t20-,22+/m1/s1
InChIKeyQUVYNIYELRKGSA-IRLDBZIGSA-N
MW579.67 g/mol
LogP2.31
Rot. Bonds11

About (3S,5R)-3-[[2-[4-fluoro-2-(4-methoxybutylamino)anilino]-2-oxoacetyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid

(3S,5R)-3-[[2-[4-fluoro-2-(4-methoxybutylamino)anilino]-2-oxoacetyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid (PubChem CID 67025364) has the molecular formula C28H42FN5O7 and a molecular weight of 579.67 g/mol. Its IUPAC name is (3S,5R)-3-[[2-[4-fluoro-2-(4-methoxybutylamino)anilino]-2-oxoacetyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,5R)-3-[[2-[4-fluoro-2-(4-methoxybutylamino)anilino]-2-oxoacetyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid
PubChem CID67025364
Molecular FormulaC28H42FN5O7
Molecular Weight579.67 g/mol
Exact Mass579.31
IUPAC Name(3S,5R)-3-[[2-[4-fluoro-2-(4-methoxybutylamino)anilino]-2-oxoacetyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid
SMILESCOCCCCNc1cc(F)ccc1NC(=O)C(=O)N(CC(C)C)[C@H]1C[C@@H](C(=O)N2CCOCC2)CN(C(=O)O)C1
InChIInChI=1S/C28H42FN5O7/c1-19(2)16-34(22-14-20(17-33(18-22)28(38)39)26(36)32-9-12-41-13-10-32)27(37)25(35)31-23-7-6-21(29)15-24(23)30-8-4-5-11-40-3/h6-7,15,19-20,22,30H,4-5,8-14,16-18H2,1-3H3,(H,31,35)(H,38,39)/t20-,22+/m1/s1
InChIKeyQUVYNIYELRKGSA-IRLDBZIGSA-N
XLogP2.31
TPSA140.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.67
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-[[2-[4-fluoro-2-(4-methoxybutylamino)anilino]-2-oxoacetyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid?
The IUPAC name of (3S,5R)-3-[[2-[4-fluoro-2-(4-methoxybutylamino)anilino]-2-oxoacetyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid (CID 67025364) is (3S,5R)-3-[[2-[4-fluoro-2-(4-methoxybutylamino)anilino]-2-oxoacetyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid.
What is the SMILES notation for (3S,5R)-3-[[2-[4-fluoro-2-(4-methoxybutylamino)anilino]-2-oxoacetyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid?
The canonical SMILES for (3S,5R)-3-[[2-[4-fluoro-2-(4-methoxybutylamino)anilino]-2-oxoacetyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid is COCCCCNc1cc(F)ccc1NC(=O)C(=O)N(CC(C)C)[C@H]1C[C@@H](C(=O)N2CCOCC2)CN(C(=O)O)C1.
What is the InChIKey of (3S,5R)-3-[[2-[4-fluoro-2-(4-methoxybutylamino)anilino]-2-oxoacetyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid?
The InChIKey is QUVYNIYELRKGSA-IRLDBZIGSA-N. The full InChI is InChI=1S/C28H42FN5O7/c1-19(2)16-34(22-14-20(17-33(18-22)28(38)39)26(36)32-9-12-41-13-10-32)27(37)25(35)31-23-7-6-21(29)15-24(23)30-8-4-5-11-40-3/h6-7,15,19-20,22,30H,4-5,8-14,16-18H2,1-3H3,(H,31,35)(H,38,39)/t20-,22+/m1/s1.
What are the key properties of (3S,5R)-3-[[2-[4-fluoro-2-(4-methoxybutylamino)anilino]-2-oxoacetyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid?
(3S,5R)-3-[[2-[4-fluoro-2-(4-methoxybutylamino)anilino]-2-oxoacetyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid has a molecular weight of 579.67 g/mol, XLogP of 2.31, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-[[2-[4-fluoro-2-(4-methoxybutylamino)anilino]-2-oxoacetyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 67025364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).