(2S)-5-[(2E)-2-[(Z)-3-amino-2,3-dimethoxyprop-2-enylidene]cyclopropyl]-2-N-[(Z)-3-(methylamino)prop-1-enyl]pentane-1,2-diamine

C17H32N4O2 — CID 134292270

IUPAC(2S)-5-[(2E)-2-[(Z)-3-amino-2,3-dimethoxyprop-2-enylidene]cyclopropyl]-2-N-[(Z)-3-(methylamino)prop-1-enyl]pentane-1,2-diamine
SMILESCNC/C=C\N[C@H](CN)CCCC1C/C1=C\C(OC)=C(/N)OC
InChIInChI=1S/C17H32N4O2/c1-20-8-5-9-21-15(12-18)7-4-6-13-10-14(13)11-16(22-2)17(19)23-3/h5,9,11,13,15,20-21H,4,6-8,10,12,18-19H2,1-3H3/b9-5-,14-11+,17-16-/t13?,15-/m0/s1
InChIKeyQANODYUVWGMZBL-NYBNAKJJSA-N
MW324.47 g/mol
LogP1.17
Rot. Bonds12

About (2S)-5-[(2E)-2-[(Z)-3-amino-2,3-dimethoxyprop-2-enylidene]cyclopropyl]-2-N-[(Z)-3-(methylamino)prop-1-enyl]pentane-1,2-diamine

(2S)-5-[(2E)-2-[(Z)-3-amino-2,3-dimethoxyprop-2-enylidene]cyclopropyl]-2-N-[(Z)-3-(methylamino)prop-1-enyl]pentane-1,2-diamine (PubChem CID 134292270) has the molecular formula C17H32N4O2 and a molecular weight of 324.47 g/mol. Its IUPAC name is (2S)-5-[(2E)-2-[(Z)-3-amino-2,3-dimethoxyprop-2-enylidene]cyclopropyl]-2-N-[(Z)-3-(methylamino)prop-1-enyl]pentane-1,2-diamine.

Molecular Properties

Compound Name(2S)-5-[(2E)-2-[(Z)-3-amino-2,3-dimethoxyprop-2-enylidene]cyclopropyl]-2-N-[(Z)-3-(methylamino)prop-1-enyl]pentane-1,2-diamine
PubChem CID134292270
Molecular FormulaC17H32N4O2
Molecular Weight324.47 g/mol
Exact Mass324.25
IUPAC Name(2S)-5-[(2E)-2-[(Z)-3-amino-2,3-dimethoxyprop-2-enylidene]cyclopropyl]-2-N-[(Z)-3-(methylamino)prop-1-enyl]pentane-1,2-diamine
SMILESCNC/C=C\N[C@H](CN)CCCC1C/C1=C\C(OC)=C(/N)OC
InChIInChI=1S/C17H32N4O2/c1-20-8-5-9-21-15(12-18)7-4-6-13-10-14(13)11-16(22-2)17(19)23-3/h5,9,11,13,15,20-21H,4,6-8,10,12,18-19H2,1-3H3/b9-5-,14-11+,17-16-/t13?,15-/m0/s1
InChIKeyQANODYUVWGMZBL-NYBNAKJJSA-N
XLogP1.17
TPSA94.56 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 51.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

3-[3-(6-Methoxy-1,8a-dihydroquinolin-4-yl)-2-methylpropyl]-4-methylhex-5-en-1-amine
CID 143394968
(4Z,6E)-6-ethoxy-3-methylidene-N-[1-[2-methyl-3-[(7Z)-4-methylidene-2,3-dihydro-1H-azocin-5-yl]cyclopropyl]ethenyl]octa-4,6-dien-2-amine
CID 173856094

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[(2E)-2-[(Z)-3-amino-2,3-dimethoxyprop-2-enylidene]cyclopropyl]-2-N-[(Z)-3-(methylamino)prop-1-enyl]pentane-1,2-diamine?
The IUPAC name of (2S)-5-[(2E)-2-[(Z)-3-amino-2,3-dimethoxyprop-2-enylidene]cyclopropyl]-2-N-[(Z)-3-(methylamino)prop-1-enyl]pentane-1,2-diamine (CID 134292270) is (2S)-5-[(2E)-2-[(Z)-3-amino-2,3-dimethoxyprop-2-enylidene]cyclopropyl]-2-N-[(Z)-3-(methylamino)prop-1-enyl]pentane-1,2-diamine.
What is the SMILES notation for (2S)-5-[(2E)-2-[(Z)-3-amino-2,3-dimethoxyprop-2-enylidene]cyclopropyl]-2-N-[(Z)-3-(methylamino)prop-1-enyl]pentane-1,2-diamine?
The canonical SMILES for (2S)-5-[(2E)-2-[(Z)-3-amino-2,3-dimethoxyprop-2-enylidene]cyclopropyl]-2-N-[(Z)-3-(methylamino)prop-1-enyl]pentane-1,2-diamine is CNC/C=C\N[C@H](CN)CCCC1C/C1=C\C(OC)=C(/N)OC.
What is the InChIKey of (2S)-5-[(2E)-2-[(Z)-3-amino-2,3-dimethoxyprop-2-enylidene]cyclopropyl]-2-N-[(Z)-3-(methylamino)prop-1-enyl]pentane-1,2-diamine?
The InChIKey is QANODYUVWGMZBL-NYBNAKJJSA-N. The full InChI is InChI=1S/C17H32N4O2/c1-20-8-5-9-21-15(12-18)7-4-6-13-10-14(13)11-16(22-2)17(19)23-3/h5,9,11,13,15,20-21H,4,6-8,10,12,18-19H2,1-3H3/b9-5-,14-11+,17-16-/t13?,15-/m0/s1.
What are the key properties of (2S)-5-[(2E)-2-[(Z)-3-amino-2,3-dimethoxyprop-2-enylidene]cyclopropyl]-2-N-[(Z)-3-(methylamino)prop-1-enyl]pentane-1,2-diamine?
(2S)-5-[(2E)-2-[(Z)-3-amino-2,3-dimethoxyprop-2-enylidene]cyclopropyl]-2-N-[(Z)-3-(methylamino)prop-1-enyl]pentane-1,2-diamine has a molecular weight of 324.47 g/mol, XLogP of 1.17, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[(2E)-2-[(Z)-3-amino-2,3-dimethoxyprop-2-enylidene]cyclopropyl]-2-N-[(Z)-3-(methylamino)prop-1-enyl]pentane-1,2-diamine is sourced from PubChem (CID 134292270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).