2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide

C43H56N6O6 — CID 67075259

IUPAC2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide
SMILESC=CCN(CC(=O)NC(Cc1ccc(OC(C)(C)C)cc1)C(=O)N[C@H](c1cccc2cccnc12)[C@H](C)C(OCC)OCC)NC(=O)NCc1ccccc1
InChIInChI=1S/C43H56N6O6/c1-8-26-49(48-42(52)45-28-32-16-12-11-13-17-32)29-37(50)46-36(27-31-21-23-34(24-22-31)55-43(5,6)7)40(51)47-38(30(4)41(53-9-2)54-10-3)35-20-14-18-33-19-15-25-44-39(33)35/h8,11-25,30,36,38,41H,1,9-10,26-29H2,2-7H3,(H,46,50)(H,47,51)(H2,45,48,52)/t30-,36?,38-/m0/s1
InChIKeyJGWIJUFUJZXWLR-RHBJTECCSA-N
MW752.96 g/mol
LogP6.23
Rot. Bonds20

About 2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide

2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide (PubChem CID 67075259) has the molecular formula C43H56N6O6 and a molecular weight of 752.96 g/mol. Its IUPAC name is 2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide.

Molecular Properties

Compound Name2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide
PubChem CID67075259
Molecular FormulaC43H56N6O6
Molecular Weight752.96 g/mol
Exact Mass752.43
IUPAC Name2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide
SMILESC=CCN(CC(=O)NC(Cc1ccc(OC(C)(C)C)cc1)C(=O)N[C@H](c1cccc2cccnc12)[C@H](C)C(OCC)OCC)NC(=O)NCc1ccccc1
InChIInChI=1S/C43H56N6O6/c1-8-26-49(48-42(52)45-28-32-16-12-11-13-17-32)29-37(50)46-36(27-31-21-23-34(24-22-31)55-43(5,6)7)40(51)47-38(30(4)41(53-9-2)54-10-3)35-20-14-18-33-19-15-25-44-39(33)35/h8,11-25,30,36,38,41H,1,9-10,26-29H2,2-7H3,(H,46,50)(H,47,51)(H2,45,48,52)/t30-,36?,38-/m0/s1
InChIKeyJGWIJUFUJZXWLR-RHBJTECCSA-N
XLogP6.23
TPSA143.15 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.96
LogP ≤ 56.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide?
The IUPAC name of 2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide (CID 67075259) is 2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide.
What is the SMILES notation for 2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide?
The canonical SMILES for 2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide is C=CCN(CC(=O)NC(Cc1ccc(OC(C)(C)C)cc1)C(=O)N[C@H](c1cccc2cccnc12)[C@H](C)C(OCC)OCC)NC(=O)NCc1ccccc1.
What is the InChIKey of 2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide?
The InChIKey is JGWIJUFUJZXWLR-RHBJTECCSA-N. The full InChI is InChI=1S/C43H56N6O6/c1-8-26-49(48-42(52)45-28-32-16-12-11-13-17-32)29-37(50)46-36(27-31-21-23-34(24-22-31)55-43(5,6)7)40(51)47-38(30(4)41(53-9-2)54-10-3)35-20-14-18-33-19-15-25-44-39(33)35/h8,11-25,30,36,38,41H,1,9-10,26-29H2,2-7H3,(H,46,50)(H,47,51)(H2,45,48,52)/t30-,36?,38-/m0/s1.
What are the key properties of 2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide?
2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide has a molecular weight of 752.96 g/mol, XLogP of 6.23, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide is sourced from PubChem (CID 67075259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).