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

C44H58N6O6 — CID 67075363

IUPAC(2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[2-[[[(1R)-1-phenylethyl]carbamoylamino]-prop-2-enylamino]acetyl]amino]-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)N[C@H](C)c1ccccc1
InChIInChI=1S/C44H58N6O6/c1-9-27-49(48-43(53)46-31(4)34-17-13-12-14-18-34)30-39(51)47-38(28-33-22-24-37(25-23-33)56-44(6,7)8)41(52)50(32(5)42(54-10-2)55-11-3)29-36-20-15-19-35-21-16-26-45-40(35)36/h9,12-26,31-32,38,42H,1,10-11,27-30H2,2-8H3,(H,47,51)(H2,46,48,53)/t31-,32+,38+/m1/s1
InChIKeyVMTXHYCDNNBYOD-OFDCRXKZSA-N
MW766.98 g/mol
LogP6.72
Rot. Bonds20

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

(2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[2-[[[(1R)-1-phenylethyl]carbamoylamino]-prop-2-enylamino]acetyl]amino]-N-(quinolin-8-ylmethyl)propanamide (PubChem CID 67075363) has the molecular formula C44H58N6O6 and a molecular weight of 766.98 g/mol. Its IUPAC name is (2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[2-[[[(1R)-1-phenylethyl]carbamoylamino]-prop-2-enylamino]acetyl]amino]-N-(quinolin-8-ylmethyl)propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[2-[[[(1R)-1-phenylethyl]carbamoylamino]-prop-2-enylamino]acetyl]amino]-N-(quinolin-8-ylmethyl)propanamide
PubChem CID67075363
Molecular FormulaC44H58N6O6
Molecular Weight766.98 g/mol
Exact Mass766.44
IUPAC Name(2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[2-[[[(1R)-1-phenylethyl]carbamoylamino]-prop-2-enylamino]acetyl]amino]-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)N[C@H](C)c1ccccc1
InChIInChI=1S/C44H58N6O6/c1-9-27-49(48-43(53)46-31(4)34-17-13-12-14-18-34)30-39(51)47-38(28-33-22-24-37(25-23-33)56-44(6,7)8)41(52)50(32(5)42(54-10-2)55-11-3)29-36-20-15-19-35-21-16-26-45-40(35)36/h9,12-26,31-32,38,42H,1,10-11,27-30H2,2-8H3,(H,47,51)(H2,46,48,53)/t31-,32+,38+/m1/s1
InChIKeyVMTXHYCDNNBYOD-OFDCRXKZSA-N
XLogP6.72
TPSA134.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.98
LogP ≤ 56.72
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'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[2-[[[(1R)-1-phenylethyl]carbamoylamino]-prop-2-enylamino]acetyl]amino]-N-(quinolin-8-ylmethyl)propanamide?
The IUPAC name of (2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[2-[[[(1R)-1-phenylethyl]carbamoylamino]-prop-2-enylamino]acetyl]amino]-N-(quinolin-8-ylmethyl)propanamide (CID 67075363) is (2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[2-[[[(1R)-1-phenylethyl]carbamoylamino]-prop-2-enylamino]acetyl]amino]-N-(quinolin-8-ylmethyl)propanamide.
What is the SMILES notation for (2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[2-[[[(1R)-1-phenylethyl]carbamoylamino]-prop-2-enylamino]acetyl]amino]-N-(quinolin-8-ylmethyl)propanamide?
The canonical SMILES for (2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[2-[[[(1R)-1-phenylethyl]carbamoylamino]-prop-2-enylamino]acetyl]amino]-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)N[C@H](C)c1ccccc1.
What is the InChIKey of (2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[2-[[[(1R)-1-phenylethyl]carbamoylamino]-prop-2-enylamino]acetyl]amino]-N-(quinolin-8-ylmethyl)propanamide?
The InChIKey is VMTXHYCDNNBYOD-OFDCRXKZSA-N. The full InChI is InChI=1S/C44H58N6O6/c1-9-27-49(48-43(53)46-31(4)34-17-13-12-14-18-34)30-39(51)47-38(28-33-22-24-37(25-23-33)56-44(6,7)8)41(52)50(32(5)42(54-10-2)55-11-3)29-36-20-15-19-35-21-16-26-45-40(35)36/h9,12-26,31-32,38,42H,1,10-11,27-30H2,2-8H3,(H,47,51)(H2,46,48,53)/t31-,32+,38+/m1/s1.
What are the key properties of (2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[2-[[[(1R)-1-phenylethyl]carbamoylamino]-prop-2-enylamino]acetyl]amino]-N-(quinolin-8-ylmethyl)propanamide?
(2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[2-[[[(1R)-1-phenylethyl]carbamoylamino]-prop-2-enylamino]acetyl]amino]-N-(quinolin-8-ylmethyl)propanamide has a molecular weight of 766.98 g/mol, XLogP of 6.72, 20 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[2-[[[(1R)-1-phenylethyl]carbamoylamino]-prop-2-enylamino]acetyl]amino]-N-(quinolin-8-ylmethyl)propanamide is sourced from PubChem (CID 67075363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).