(Z,2R)-2,5-diamino-N-[1-[3-(2-fluoropropan-2-yl)-5-[(3Z,5E)-7-methyl-2-oxonona-3,5-dien-5-yl]pyrazol-1-yl]-2-methylpropan-2-yl]-4-(methyliminomethyl)pent-4-enamide;ethane

C29H49FN6O2 — CID 178058461

IUPAC(Z,2R)-2,5-diamino-N-[1-[3-(2-fluoropropan-2-yl)-5-[(3Z,5E)-7-methyl-2-oxonona-3,5-dien-5-yl]pyrazol-1-yl]-2-methylpropan-2-yl]-4-(methyliminomethyl)pent-4-enamide;ethane
SMILESCC.CCC(C)/C=C(\C=C/C(C)=O)c1cc(C(C)(C)F)nn1CC(C)(C)NC(=O)[C@H](N)CC(=C/N)/C=N/C
InChIInChI=1S/C27H43FN6O2.C2H6/c1-9-18(2)12-21(11-10-19(3)35)23-14-24(27(6,7)28)33-34(23)17-26(4,5)32-25(36)22(30)13-20(15-29)16-31-8;1-2/h10-12,14-16,18,22H,9,13,17,29-30H2,1-8H3,(H,32,36);1-2H3/b11-10-,20-15-,21-12+,31-16+;/t18?,22-;/m1./s1
InChIKeyNTAQOLYVLHOUFZ-FKAWELCVSA-N
MW532.75 g/mol
LogP4.84
Rot. Bonds13

About (Z,2R)-2,5-diamino-N-[1-[3-(2-fluoropropan-2-yl)-5-[(3Z,5E)-7-methyl-2-oxonona-3,5-dien-5-yl]pyrazol-1-yl]-2-methylpropan-2-yl]-4-(methyliminomethyl)pent-4-enamide;ethane

(Z,2R)-2,5-diamino-N-[1-[3-(2-fluoropropan-2-yl)-5-[(3Z,5E)-7-methyl-2-oxonona-3,5-dien-5-yl]pyrazol-1-yl]-2-methylpropan-2-yl]-4-(methyliminomethyl)pent-4-enamide;ethane (PubChem CID 178058461) has the molecular formula C29H49FN6O2 and a molecular weight of 532.75 g/mol. Its IUPAC name is (Z,2R)-2,5-diamino-N-[1-[3-(2-fluoropropan-2-yl)-5-[(3Z,5E)-7-methyl-2-oxonona-3,5-dien-5-yl]pyrazol-1-yl]-2-methylpropan-2-yl]-4-(methyliminomethyl)pent-4-enamide;ethane.

Molecular Properties

Compound Name(Z,2R)-2,5-diamino-N-[1-[3-(2-fluoropropan-2-yl)-5-[(3Z,5E)-7-methyl-2-oxonona-3,5-dien-5-yl]pyrazol-1-yl]-2-methylpropan-2-yl]-4-(methyliminomethyl)pent-4-enamide;ethane
PubChem CID178058461
Molecular FormulaC29H49FN6O2
Molecular Weight532.75 g/mol
Exact Mass532.39
IUPAC Name(Z,2R)-2,5-diamino-N-[1-[3-(2-fluoropropan-2-yl)-5-[(3Z,5E)-7-methyl-2-oxonona-3,5-dien-5-yl]pyrazol-1-yl]-2-methylpropan-2-yl]-4-(methyliminomethyl)pent-4-enamide;ethane
SMILESCC.CCC(C)/C=C(\C=C/C(C)=O)c1cc(C(C)(C)F)nn1CC(C)(C)NC(=O)[C@H](N)CC(=C/N)/C=N/C
InChIInChI=1S/C27H43FN6O2.C2H6/c1-9-18(2)12-21(11-10-19(3)35)23-14-24(27(6,7)28)33-34(23)17-26(4,5)32-25(36)22(30)13-20(15-29)16-31-8;1-2/h10-12,14-16,18,22H,9,13,17,29-30H2,1-8H3,(H,32,36);1-2H3/b11-10-,20-15-,21-12+,31-16+;/t18?,22-;/m1./s1
InChIKeyNTAQOLYVLHOUFZ-FKAWELCVSA-N
XLogP4.84
TPSA128.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.75
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (Z,2R)-2,5-diamino-N-[1-[3-(2-fluoropropan-2-yl)-5-[(3Z,5E)-7-methyl-2-oxonona-3,5-dien-5-yl]pyrazol-1-yl]-2-methylpropan-2-yl]-4-(methyliminomethyl)pent-4-enamide;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z,2R)-2,5-diamino-N-[1-[3-(2-fluoropropan-2-yl)-5-[(3Z,5E)-7-methyl-2-oxonona-3,5-dien-5-yl]pyrazol-1-yl]-2-methylpropan-2-yl]-4-(methyliminomethyl)pent-4-enamide;ethane?
The IUPAC name of (Z,2R)-2,5-diamino-N-[1-[3-(2-fluoropropan-2-yl)-5-[(3Z,5E)-7-methyl-2-oxonona-3,5-dien-5-yl]pyrazol-1-yl]-2-methylpropan-2-yl]-4-(methyliminomethyl)pent-4-enamide;ethane (CID 178058461) is (Z,2R)-2,5-diamino-N-[1-[3-(2-fluoropropan-2-yl)-5-[(3Z,5E)-7-methyl-2-oxonona-3,5-dien-5-yl]pyrazol-1-yl]-2-methylpropan-2-yl]-4-(methyliminomethyl)pent-4-enamide;ethane.
What is the SMILES notation for (Z,2R)-2,5-diamino-N-[1-[3-(2-fluoropropan-2-yl)-5-[(3Z,5E)-7-methyl-2-oxonona-3,5-dien-5-yl]pyrazol-1-yl]-2-methylpropan-2-yl]-4-(methyliminomethyl)pent-4-enamide;ethane?
The canonical SMILES for (Z,2R)-2,5-diamino-N-[1-[3-(2-fluoropropan-2-yl)-5-[(3Z,5E)-7-methyl-2-oxonona-3,5-dien-5-yl]pyrazol-1-yl]-2-methylpropan-2-yl]-4-(methyliminomethyl)pent-4-enamide;ethane is CC.CCC(C)/C=C(\C=C/C(C)=O)c1cc(C(C)(C)F)nn1CC(C)(C)NC(=O)[C@H](N)CC(=C/N)/C=N/C.
What is the InChIKey of (Z,2R)-2,5-diamino-N-[1-[3-(2-fluoropropan-2-yl)-5-[(3Z,5E)-7-methyl-2-oxonona-3,5-dien-5-yl]pyrazol-1-yl]-2-methylpropan-2-yl]-4-(methyliminomethyl)pent-4-enamide;ethane?
The InChIKey is NTAQOLYVLHOUFZ-FKAWELCVSA-N. The full InChI is InChI=1S/C27H43FN6O2.C2H6/c1-9-18(2)12-21(11-10-19(3)35)23-14-24(27(6,7)28)33-34(23)17-26(4,5)32-25(36)22(30)13-20(15-29)16-31-8;1-2/h10-12,14-16,18,22H,9,13,17,29-30H2,1-8H3,(H,32,36);1-2H3/b11-10-,20-15-,21-12+,31-16+;/t18?,22-;/m1./s1.
What are the key properties of (Z,2R)-2,5-diamino-N-[1-[3-(2-fluoropropan-2-yl)-5-[(3Z,5E)-7-methyl-2-oxonona-3,5-dien-5-yl]pyrazol-1-yl]-2-methylpropan-2-yl]-4-(methyliminomethyl)pent-4-enamide;ethane?
(Z,2R)-2,5-diamino-N-[1-[3-(2-fluoropropan-2-yl)-5-[(3Z,5E)-7-methyl-2-oxonona-3,5-dien-5-yl]pyrazol-1-yl]-2-methylpropan-2-yl]-4-(methyliminomethyl)pent-4-enamide;ethane has a molecular weight of 532.75 g/mol, XLogP of 4.84, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2R)-2,5-diamino-N-[1-[3-(2-fluoropropan-2-yl)-5-[(3Z,5E)-7-methyl-2-oxonona-3,5-dien-5-yl]pyrazol-1-yl]-2-methylpropan-2-yl]-4-(methyliminomethyl)pent-4-enamide;ethane is sourced from PubChem (CID 178058461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).