N-[[2-[[1-[(3Z)-3-ethylidene-5-methoxy-4-methylidenecyclohexa-1,5-dien-1-yl]cyclopropyl]carbamoyl]phenyl]methyl]-N'-[5-[(Z)-prop-1-enyl]sulfanylhex-5-en-3-yn-2-yl]oxamide

C32H35N3O4S — CID 171822055

IUPACN-[[2-[[1-[(3Z)-3-ethylidene-5-methoxy-4-methylidenecyclohexa-1,5-dien-1-yl]cyclopropyl]carbamoyl]phenyl]methyl]-N'-[5-[(Z)-prop-1-enyl]sulfanylhex-5-en-3-yn-2-yl]oxamide
SMILESC=C(C#CC(C)NC(=O)C(=O)NCc1ccccc1C(=O)NC1(c2cc(OC)c(=C)/c(=C\C)c2)CC1)S/C=C\C
InChIInChI=1S/C32H35N3O4S/c1-7-17-40-22(4)14-13-21(3)34-31(38)30(37)33-20-25-11-9-10-12-27(25)29(36)35-32(15-16-32)26-18-24(8-2)23(5)28(19-26)39-6/h7-12,17-19,21H,4-5,15-16,20H2,1-3,6H3,(H,33,37)(H,34,38)(H,35,36)/b17-7-,24-8-
InChIKeyFQFQQOOLNVNSBV-QWONRNSCSA-N
MW557.72 g/mol
LogP3.23
Rot. Bonds9

About N-[[2-[[1-[(3Z)-3-ethylidene-5-methoxy-4-methylidenecyclohexa-1,5-dien-1-yl]cyclopropyl]carbamoyl]phenyl]methyl]-N'-[5-[(Z)-prop-1-enyl]sulfanylhex-5-en-3-yn-2-yl]oxamide

N-[[2-[[1-[(3Z)-3-ethylidene-5-methoxy-4-methylidenecyclohexa-1,5-dien-1-yl]cyclopropyl]carbamoyl]phenyl]methyl]-N'-[5-[(Z)-prop-1-enyl]sulfanylhex-5-en-3-yn-2-yl]oxamide (PubChem CID 171822055) has the molecular formula C32H35N3O4S and a molecular weight of 557.72 g/mol. Its IUPAC name is N-[[2-[[1-[(3Z)-3-ethylidene-5-methoxy-4-methylidenecyclohexa-1,5-dien-1-yl]cyclopropyl]carbamoyl]phenyl]methyl]-N'-[5-[(Z)-prop-1-enyl]sulfanylhex-5-en-3-yn-2-yl]oxamide.

Molecular Properties

Compound NameN-[[2-[[1-[(3Z)-3-ethylidene-5-methoxy-4-methylidenecyclohexa-1,5-dien-1-yl]cyclopropyl]carbamoyl]phenyl]methyl]-N'-[5-[(Z)-prop-1-enyl]sulfanylhex-5-en-3-yn-2-yl]oxamide
PubChem CID171822055
Molecular FormulaC32H35N3O4S
Molecular Weight557.72 g/mol
Exact Mass557.23
IUPAC NameN-[[2-[[1-[(3Z)-3-ethylidene-5-methoxy-4-methylidenecyclohexa-1,5-dien-1-yl]cyclopropyl]carbamoyl]phenyl]methyl]-N'-[5-[(Z)-prop-1-enyl]sulfanylhex-5-en-3-yn-2-yl]oxamide
SMILESC=C(C#CC(C)NC(=O)C(=O)NCc1ccccc1C(=O)NC1(c2cc(OC)c(=C)/c(=C\C)c2)CC1)S/C=C\C
InChIInChI=1S/C32H35N3O4S/c1-7-17-40-22(4)14-13-21(3)34-31(38)30(37)33-20-25-11-9-10-12-27(25)29(36)35-32(15-16-32)26-18-24(8-2)23(5)28(19-26)39-6/h7-12,17-19,21H,4-5,15-16,20H2,1-3,6H3,(H,33,37)(H,34,38)(H,35,36)/b17-7-,24-8-
InChIKeyFQFQQOOLNVNSBV-QWONRNSCSA-N
XLogP3.23
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.72
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[2-[[1-[(3Z)-3-ethylidene-5-methoxy-4-methylidenecyclohexa-1,5-dien-1-yl]cyclopropyl]carbamoyl]phenyl]methyl]-N'-[5-[(Z)-prop-1-enyl]sulfanylhex-5-en-3-yn-2-yl]oxamide with MolForge

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Related Compounds

N-(cyanomethyl)-N'-[[2-[[1-[3-[(1E)-1-(methylamino)buta-1,3-dien-2-yl]naphthalen-1-yl]cyclopropyl]carbamoyl]phenyl]methyl]oxamide;methanethiol
CID 171821755
1-[1-(3,4-dimethoxyphenyl)cyclopropyl]-3-[(2-fluorophenyl)methyl]urea
CID 113215777
N-[1-(3-chlorophenyl)cyclopropyl]-2-methoxybenzamide
CID 110443934
N'-(3,4-dimethoxyphenyl)-N-[(2-methylphenyl)methyl]oxamide
CID 7585276
N-(3-bromo-4-methoxyphenyl)-2-[(prop-2-enoylamino)methyl]benzamide
CID 167913002
1-[(2-methoxyphenyl)methyl]-3-propan-2-ylurea
CID 23548352
2,6-dimethoxy-N-(1-phenylcyclopropyl)benzamide
CID 110443986
3-[(2-methoxyphenyl)methylcarbamoylamino]-2-methylpropanoic acid
CID 62669746
2-[[(2-aminoacetyl)amino]methyl]-N-[1-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 170337629
N-[(E)-4-(3-cyanoanilino)-4-oxobut-2-enyl]-N'-[[2-[(1-naphthalen-1-ylcyclopropyl)carbamoyl]phenyl]methyl]oxamide
CID 171822396
N-[1-(1,2-dihydroacenaphthylen-5-yl)cyclopropyl]-2-[(3,3-dimethylbutanoylamino)methyl]benzamide
CID 171821633
N'-(2-methoxyphenyl)-N-[(2-methylphenyl)methyl]oxamide
CID 2223435

Frequently Asked Questions

What is the IUPAC name of N-[[2-[[1-[(3Z)-3-ethylidene-5-methoxy-4-methylidenecyclohexa-1,5-dien-1-yl]cyclopropyl]carbamoyl]phenyl]methyl]-N'-[5-[(Z)-prop-1-enyl]sulfanylhex-5-en-3-yn-2-yl]oxamide?
The IUPAC name of N-[[2-[[1-[(3Z)-3-ethylidene-5-methoxy-4-methylidenecyclohexa-1,5-dien-1-yl]cyclopropyl]carbamoyl]phenyl]methyl]-N'-[5-[(Z)-prop-1-enyl]sulfanylhex-5-en-3-yn-2-yl]oxamide (CID 171822055) is N-[[2-[[1-[(3Z)-3-ethylidene-5-methoxy-4-methylidenecyclohexa-1,5-dien-1-yl]cyclopropyl]carbamoyl]phenyl]methyl]-N'-[5-[(Z)-prop-1-enyl]sulfanylhex-5-en-3-yn-2-yl]oxamide.
What is the SMILES notation for N-[[2-[[1-[(3Z)-3-ethylidene-5-methoxy-4-methylidenecyclohexa-1,5-dien-1-yl]cyclopropyl]carbamoyl]phenyl]methyl]-N'-[5-[(Z)-prop-1-enyl]sulfanylhex-5-en-3-yn-2-yl]oxamide?
The canonical SMILES for N-[[2-[[1-[(3Z)-3-ethylidene-5-methoxy-4-methylidenecyclohexa-1,5-dien-1-yl]cyclopropyl]carbamoyl]phenyl]methyl]-N'-[5-[(Z)-prop-1-enyl]sulfanylhex-5-en-3-yn-2-yl]oxamide is C=C(C#CC(C)NC(=O)C(=O)NCc1ccccc1C(=O)NC1(c2cc(OC)c(=C)/c(=C\C)c2)CC1)S/C=C\C.
What is the InChIKey of N-[[2-[[1-[(3Z)-3-ethylidene-5-methoxy-4-methylidenecyclohexa-1,5-dien-1-yl]cyclopropyl]carbamoyl]phenyl]methyl]-N'-[5-[(Z)-prop-1-enyl]sulfanylhex-5-en-3-yn-2-yl]oxamide?
The InChIKey is FQFQQOOLNVNSBV-QWONRNSCSA-N. The full InChI is InChI=1S/C32H35N3O4S/c1-7-17-40-22(4)14-13-21(3)34-31(38)30(37)33-20-25-11-9-10-12-27(25)29(36)35-32(15-16-32)26-18-24(8-2)23(5)28(19-26)39-6/h7-12,17-19,21H,4-5,15-16,20H2,1-3,6H3,(H,33,37)(H,34,38)(H,35,36)/b17-7-,24-8-.
What are the key properties of N-[[2-[[1-[(3Z)-3-ethylidene-5-methoxy-4-methylidenecyclohexa-1,5-dien-1-yl]cyclopropyl]carbamoyl]phenyl]methyl]-N'-[5-[(Z)-prop-1-enyl]sulfanylhex-5-en-3-yn-2-yl]oxamide?
N-[[2-[[1-[(3Z)-3-ethylidene-5-methoxy-4-methylidenecyclohexa-1,5-dien-1-yl]cyclopropyl]carbamoyl]phenyl]methyl]-N'-[5-[(Z)-prop-1-enyl]sulfanylhex-5-en-3-yn-2-yl]oxamide has a molecular weight of 557.72 g/mol, XLogP of 3.23, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[[1-[(3Z)-3-ethylidene-5-methoxy-4-methylidenecyclohexa-1,5-dien-1-yl]cyclopropyl]carbamoyl]phenyl]methyl]-N'-[5-[(Z)-prop-1-enyl]sulfanylhex-5-en-3-yn-2-yl]oxamide is sourced from PubChem (CID 171822055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).