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

C43H56N6O6 — CID 67075260

IUPAC(2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(quinolin-8-ylmethyl)propanamide
SMILESC=CCN(CC(=O)N[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)N(Cc1cccc2cccnc12)[C@@H](C)C(OCC)OCC)NC(=O)NCc1ccccc1
InChIInChI=1S/C43H56N6O6/c1-8-26-48(47-42(52)45-28-33-16-12-11-13-17-33)30-38(50)46-37(27-32-21-23-36(24-22-32)55-43(5,6)7)40(51)49(31(4)41(53-9-2)54-10-3)29-35-19-14-18-34-20-15-25-44-39(34)35/h8,11-25,31,37,41H,1,9-10,26-30H2,2-7H3,(H,46,50)(H2,45,47,52)/t31-,37-/m0/s1
InChIKeyNPGSQWDQXNEGDI-WOGQQFDQSA-N
MW752.96 g/mol
LogP6.16
Rot. Bonds20

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

(2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(quinolin-8-ylmethyl)propanamide (PubChem CID 67075260) has the molecular formula C43H56N6O6 and a molecular weight of 752.96 g/mol. Its IUPAC name is (2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(quinolin-8-ylmethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(quinolin-8-ylmethyl)propanamide
PubChem CID67075260
Molecular FormulaC43H56N6O6
Molecular Weight752.96 g/mol
Exact Mass752.43
IUPAC Name(2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(quinolin-8-ylmethyl)propanamide
SMILESC=CCN(CC(=O)N[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)N(Cc1cccc2cccnc12)[C@@H](C)C(OCC)OCC)NC(=O)NCc1ccccc1
InChIInChI=1S/C43H56N6O6/c1-8-26-48(47-42(52)45-28-33-16-12-11-13-17-33)30-38(50)46-37(27-32-21-23-36(24-22-32)55-43(5,6)7)40(51)49(31(4)41(53-9-2)54-10-3)29-35-19-14-18-34-20-15-25-44-39(34)35/h8,11-25,31,37,41H,1,9-10,26-30H2,2-7H3,(H,46,50)(H2,45,47,52)/t31-,37-/m0/s1
InChIKeyNPGSQWDQXNEGDI-WOGQQFDQSA-N
XLogP6.16
TPSA134.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.96
LogP ≤ 56.16
H-Bond Donors ≤ 53
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'}

Analyze (2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(quinolin-8-ylmethyl)propanamide with MolForge

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

Launch Full Analysis

Related Compounds

CID 127036848
CID 127036848
CID 118162453
CID 118162453
CID 118162464
CID 118162464
CID 118162516
CID 118162516
CID 118176524
CID 118176524
CID 122661443
CID 122661443
CID 134474765
CID 134474765
CID 134519495
CID 134519495
CID 144875612
CID 144875612
CID 172708467
CID 172708467
CID 172723078
CID 172723078
CID 11527945
CID 11527945

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(quinolin-8-ylmethyl)propanamide?
The IUPAC name of (2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(quinolin-8-ylmethyl)propanamide (CID 67075260) is (2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(quinolin-8-ylmethyl)propanamide.
What is the SMILES notation for (2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(quinolin-8-ylmethyl)propanamide?
The canonical SMILES for (2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(quinolin-8-ylmethyl)propanamide is C=CCN(CC(=O)N[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)N(Cc1cccc2cccnc12)[C@@H](C)C(OCC)OCC)NC(=O)NCc1ccccc1.
What is the InChIKey of (2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(quinolin-8-ylmethyl)propanamide?
The InChIKey is NPGSQWDQXNEGDI-WOGQQFDQSA-N. The full InChI is InChI=1S/C43H56N6O6/c1-8-26-48(47-42(52)45-28-33-16-12-11-13-17-33)30-38(50)46-37(27-32-21-23-36(24-22-32)55-43(5,6)7)40(51)49(31(4)41(53-9-2)54-10-3)29-35-19-14-18-34-20-15-25-44-39(34)35/h8,11-25,31,37,41H,1,9-10,26-30H2,2-7H3,(H,46,50)(H2,45,47,52)/t31-,37-/m0/s1.
What are the key properties of (2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(quinolin-8-ylmethyl)propanamide?
(2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(quinolin-8-ylmethyl)propanamide has a molecular weight of 752.96 g/mol, XLogP of 6.16, 20 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(quinolin-8-ylmethyl)propanamide is sourced from PubChem (CID 67075260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).