(Z)-3-amino-N-[4-[[4-[[(Z)-3-aminobut-2-enoyl]amino]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]but-2-enamide

C23H40N4O2 — CID 70503053

IUPAC(Z)-3-amino-N-[4-[[4-[[(Z)-3-aminobut-2-enoyl]amino]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]but-2-enamide
SMILESC/C(N)=C/C(=O)NC1CCC(CC2CCC(NC(=O)/C=C(/C)N)C(C)C2)CC1C
InChIInChI=1S/C23H40N4O2/c1-14-9-18(5-7-20(14)26-22(28)11-16(3)24)13-19-6-8-21(15(2)10-19)27-23(29)12-17(4)25/h11-12,14-15,18-21H,5-10,13,24-25H2,1-4H3,(H,26,28)(H,27,29)/b16-11-,17-12-
InChIKeySHVDUCCOGMOQRH-LSQIQBGYSA-N
MW404.60 g/mol
LogP2.94
Rot. Bonds6

About (Z)-3-amino-N-[4-[[4-[[(Z)-3-aminobut-2-enoyl]amino]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]but-2-enamide

(Z)-3-amino-N-[4-[[4-[[(Z)-3-aminobut-2-enoyl]amino]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]but-2-enamide (PubChem CID 70503053) has the molecular formula C23H40N4O2 and a molecular weight of 404.60 g/mol. Its IUPAC name is (Z)-3-amino-N-[4-[[4-[[(Z)-3-aminobut-2-enoyl]amino]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]but-2-enamide.

Molecular Properties

Compound Name(Z)-3-amino-N-[4-[[4-[[(Z)-3-aminobut-2-enoyl]amino]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]but-2-enamide
PubChem CID70503053
Molecular FormulaC23H40N4O2
Molecular Weight404.60 g/mol
Exact Mass404.32
IUPAC Name(Z)-3-amino-N-[4-[[4-[[(Z)-3-aminobut-2-enoyl]amino]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]but-2-enamide
SMILESC/C(N)=C/C(=O)NC1CCC(CC2CCC(NC(=O)/C=C(/C)N)C(C)C2)CC1C
InChIInChI=1S/C23H40N4O2/c1-14-9-18(5-7-20(14)26-22(28)11-16(3)24)13-19-6-8-21(15(2)10-19)27-23(29)12-17(4)25/h11-12,14-15,18-21H,5-10,13,24-25H2,1-4H3,(H,26,28)(H,27,29)/b16-11-,17-12-
InChIKeySHVDUCCOGMOQRH-LSQIQBGYSA-N
XLogP2.94
TPSA110.24 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.60
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-N-[4-[[4-[[(Z)-3-aminobut-2-enoyl]amino]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]but-2-enamide?
The IUPAC name of (Z)-3-amino-N-[4-[[4-[[(Z)-3-aminobut-2-enoyl]amino]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]but-2-enamide (CID 70503053) is (Z)-3-amino-N-[4-[[4-[[(Z)-3-aminobut-2-enoyl]amino]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]but-2-enamide.
What is the SMILES notation for (Z)-3-amino-N-[4-[[4-[[(Z)-3-aminobut-2-enoyl]amino]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]but-2-enamide?
The canonical SMILES for (Z)-3-amino-N-[4-[[4-[[(Z)-3-aminobut-2-enoyl]amino]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]but-2-enamide is C/C(N)=C/C(=O)NC1CCC(CC2CCC(NC(=O)/C=C(/C)N)C(C)C2)CC1C.
What is the InChIKey of (Z)-3-amino-N-[4-[[4-[[(Z)-3-aminobut-2-enoyl]amino]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]but-2-enamide?
The InChIKey is SHVDUCCOGMOQRH-LSQIQBGYSA-N. The full InChI is InChI=1S/C23H40N4O2/c1-14-9-18(5-7-20(14)26-22(28)11-16(3)24)13-19-6-8-21(15(2)10-19)27-23(29)12-17(4)25/h11-12,14-15,18-21H,5-10,13,24-25H2,1-4H3,(H,26,28)(H,27,29)/b16-11-,17-12-.
What are the key properties of (Z)-3-amino-N-[4-[[4-[[(Z)-3-aminobut-2-enoyl]amino]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]but-2-enamide?
(Z)-3-amino-N-[4-[[4-[[(Z)-3-aminobut-2-enoyl]amino]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]but-2-enamide has a molecular weight of 404.60 g/mol, XLogP of 2.94, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-N-[4-[[4-[[(Z)-3-aminobut-2-enoyl]amino]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]but-2-enamide is sourced from PubChem (CID 70503053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).