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

C41H54N6O6 — CID 67075044

IUPAC(2S)-2-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(quinolin-8-ylmethyl)propanamide
SMILESCCOC(OCC)[C@H](C)N(Cc1cccc2cccnc12)C(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)CN(C)NC(=O)NCc1ccccc1
InChIInChI=1S/C41H54N6O6/c1-8-51-39(52-9-2)29(3)47(27-33-18-13-17-32-19-14-24-42-37(32)33)38(49)35(25-30-20-22-34(23-21-30)53-41(4,5)6)44-36(48)28-46(7)45-40(50)43-26-31-15-11-10-12-16-31/h10-24,29,35,39H,8-9,25-28H2,1-7H3,(H,44,48)(H2,43,45,50)/t29-,35-/m0/s1
InChIKeyUFEAKVAJJDKXGG-YTWZBVJHSA-N
MW726.92 g/mol
LogP5.60
Rot. Bonds18

About (2S)-2-[[2-[(benzylcarbamoylamino)-methylamino]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)-methylamino]acetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(quinolin-8-ylmethyl)propanamide (PubChem CID 67075044) has the molecular formula C41H54N6O6 and a molecular weight of 726.92 g/mol. Its IUPAC name is (2S)-2-[[2-[(benzylcarbamoylamino)-methylamino]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)-methylamino]acetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(quinolin-8-ylmethyl)propanamide
PubChem CID67075044
Molecular FormulaC41H54N6O6
Molecular Weight726.92 g/mol
Exact Mass726.41
IUPAC Name(2S)-2-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(quinolin-8-ylmethyl)propanamide
SMILESCCOC(OCC)[C@H](C)N(Cc1cccc2cccnc12)C(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)CN(C)NC(=O)NCc1ccccc1
InChIInChI=1S/C41H54N6O6/c1-8-51-39(52-9-2)29(3)47(27-33-18-13-17-32-19-14-24-42-37(32)33)38(49)35(25-30-20-22-34(23-21-30)53-41(4,5)6)44-36(48)28-46(7)45-40(50)43-26-31-15-11-10-12-16-31/h10-24,29,35,39H,8-9,25-28H2,1-7H3,(H,44,48)(H2,43,45,50)/t29-,35-/m0/s1
InChIKeyUFEAKVAJJDKXGG-YTWZBVJHSA-N
XLogP5.60
TPSA134.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.92
LogP ≤ 55.60
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(benzylcarbamoylamino)-methylamino]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)-methylamino]acetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(quinolin-8-ylmethyl)propanamide (CID 67075044) is (2S)-2-[[2-[(benzylcarbamoylamino)-methylamino]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)-methylamino]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)-methylamino]acetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(quinolin-8-ylmethyl)propanamide is CCOC(OCC)[C@H](C)N(Cc1cccc2cccnc12)C(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)CN(C)NC(=O)NCc1ccccc1.
What is the InChIKey of (2S)-2-[[2-[(benzylcarbamoylamino)-methylamino]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 UFEAKVAJJDKXGG-YTWZBVJHSA-N. The full InChI is InChI=1S/C41H54N6O6/c1-8-51-39(52-9-2)29(3)47(27-33-18-13-17-32-19-14-24-42-37(32)33)38(49)35(25-30-20-22-34(23-21-30)53-41(4,5)6)44-36(48)28-46(7)45-40(50)43-26-31-15-11-10-12-16-31/h10-24,29,35,39H,8-9,25-28H2,1-7H3,(H,44,48)(H2,43,45,50)/t29-,35-/m0/s1.
What are the key properties of (2S)-2-[[2-[(benzylcarbamoylamino)-methylamino]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)-methylamino]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 726.92 g/mol, XLogP of 5.60, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(benzylcarbamoylamino)-methylamino]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 67075044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).