(2R)-N-[(Z,2R)-3-amino-5-(butylamino)-5-(3-fluorophenyl)pent-4-en-2-yl]-N-cyclopropylmorpholine-2-carboxamide

C23H35FN4O2 — CID 144588393

IUPAC(2R)-N-[(Z,2R)-3-amino-5-(butylamino)-5-(3-fluorophenyl)pent-4-en-2-yl]-N-cyclopropylmorpholine-2-carboxamide
SMILESCCCCN/C(=C\C(N)[C@@H](C)N(C(=O)[C@H]1CNCCO1)C1CC1)c1cccc(F)c1
InChIInChI=1S/C23H35FN4O2/c1-3-4-10-27-21(17-6-5-7-18(24)13-17)14-20(25)16(2)28(19-8-9-19)23(29)22-15-26-11-12-30-22/h5-7,13-14,16,19-20,22,26-27H,3-4,8-12,15,25H2,1-2H3/b21-14-/t16-,20?,22-/m1/s1
InChIKeyHWOJTQSSAYOQDC-KAYUTVSGSA-N
MW418.56 g/mol
LogP2.25
Rot. Bonds10

About (2R)-N-[(Z,2R)-3-amino-5-(butylamino)-5-(3-fluorophenyl)pent-4-en-2-yl]-N-cyclopropylmorpholine-2-carboxamide

(2R)-N-[(Z,2R)-3-amino-5-(butylamino)-5-(3-fluorophenyl)pent-4-en-2-yl]-N-cyclopropylmorpholine-2-carboxamide (PubChem CID 144588393) has the molecular formula C23H35FN4O2 and a molecular weight of 418.56 g/mol. Its IUPAC name is (2R)-N-[(Z,2R)-3-amino-5-(butylamino)-5-(3-fluorophenyl)pent-4-en-2-yl]-N-cyclopropylmorpholine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(Z,2R)-3-amino-5-(butylamino)-5-(3-fluorophenyl)pent-4-en-2-yl]-N-cyclopropylmorpholine-2-carboxamide
PubChem CID144588393
Molecular FormulaC23H35FN4O2
Molecular Weight418.56 g/mol
Exact Mass418.27
IUPAC Name(2R)-N-[(Z,2R)-3-amino-5-(butylamino)-5-(3-fluorophenyl)pent-4-en-2-yl]-N-cyclopropylmorpholine-2-carboxamide
SMILESCCCCN/C(=C\C(N)[C@@H](C)N(C(=O)[C@H]1CNCCO1)C1CC1)c1cccc(F)c1
InChIInChI=1S/C23H35FN4O2/c1-3-4-10-27-21(17-6-5-7-18(24)13-17)14-20(25)16(2)28(19-8-9-19)23(29)22-15-26-11-12-30-22/h5-7,13-14,16,19-20,22,26-27H,3-4,8-12,15,25H2,1-2H3/b21-14-/t16-,20?,22-/m1/s1
InChIKeyHWOJTQSSAYOQDC-KAYUTVSGSA-N
XLogP2.25
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(Z,2R)-3-amino-5-(butylamino)-5-(3-fluorophenyl)pent-4-en-2-yl]-N-cyclopropylmorpholine-2-carboxamide?
The IUPAC name of (2R)-N-[(Z,2R)-3-amino-5-(butylamino)-5-(3-fluorophenyl)pent-4-en-2-yl]-N-cyclopropylmorpholine-2-carboxamide (CID 144588393) is (2R)-N-[(Z,2R)-3-amino-5-(butylamino)-5-(3-fluorophenyl)pent-4-en-2-yl]-N-cyclopropylmorpholine-2-carboxamide.
What is the SMILES notation for (2R)-N-[(Z,2R)-3-amino-5-(butylamino)-5-(3-fluorophenyl)pent-4-en-2-yl]-N-cyclopropylmorpholine-2-carboxamide?
The canonical SMILES for (2R)-N-[(Z,2R)-3-amino-5-(butylamino)-5-(3-fluorophenyl)pent-4-en-2-yl]-N-cyclopropylmorpholine-2-carboxamide is CCCCN/C(=C\C(N)[C@@H](C)N(C(=O)[C@H]1CNCCO1)C1CC1)c1cccc(F)c1.
What is the InChIKey of (2R)-N-[(Z,2R)-3-amino-5-(butylamino)-5-(3-fluorophenyl)pent-4-en-2-yl]-N-cyclopropylmorpholine-2-carboxamide?
The InChIKey is HWOJTQSSAYOQDC-KAYUTVSGSA-N. The full InChI is InChI=1S/C23H35FN4O2/c1-3-4-10-27-21(17-6-5-7-18(24)13-17)14-20(25)16(2)28(19-8-9-19)23(29)22-15-26-11-12-30-22/h5-7,13-14,16,19-20,22,26-27H,3-4,8-12,15,25H2,1-2H3/b21-14-/t16-,20?,22-/m1/s1.
What are the key properties of (2R)-N-[(Z,2R)-3-amino-5-(butylamino)-5-(3-fluorophenyl)pent-4-en-2-yl]-N-cyclopropylmorpholine-2-carboxamide?
(2R)-N-[(Z,2R)-3-amino-5-(butylamino)-5-(3-fluorophenyl)pent-4-en-2-yl]-N-cyclopropylmorpholine-2-carboxamide has a molecular weight of 418.56 g/mol, XLogP of 2.25, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(Z,2R)-3-amino-5-(butylamino)-5-(3-fluorophenyl)pent-4-en-2-yl]-N-cyclopropylmorpholine-2-carboxamide is sourced from PubChem (CID 144588393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).