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

C39H52N6O6S — CID 67088742

IUPAC(2S)-2-[[2-[[carbamoyl(thiophen-2-ylmethyl)amino]-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)N(Cc1cccs1)C(N)=O
InChIInChI=1S/C39H52N6O6S/c1-8-49-37(50-9-2)27(3)44(24-30-14-10-13-29-15-11-21-41-35(29)30)36(47)33(23-28-17-19-31(20-18-28)51-39(4,5)6)42-34(46)26-43(7)45(38(40)48)25-32-16-12-22-52-32/h10-22,27,33,37H,8-9,23-26H2,1-7H3,(H2,40,48)(H,42,46)/t27-,33-/m0/s1
InChIKeyOPLWPRPFCBBGPT-CMVGPNDKSA-N
MW732.95 g/mol
LogP5.74
Rot. Bonds18

About (2S)-2-[[2-[[carbamoyl(thiophen-2-ylmethyl)amino]-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-[[carbamoyl(thiophen-2-ylmethyl)amino]-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 67088742) has the molecular formula C39H52N6O6S and a molecular weight of 732.95 g/mol. Its IUPAC name is (2S)-2-[[2-[[carbamoyl(thiophen-2-ylmethyl)amino]-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-[[carbamoyl(thiophen-2-ylmethyl)amino]-methylamino]acetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(quinolin-8-ylmethyl)propanamide
PubChem CID67088742
Molecular FormulaC39H52N6O6S
Molecular Weight732.95 g/mol
Exact Mass732.37
IUPAC Name(2S)-2-[[2-[[carbamoyl(thiophen-2-ylmethyl)amino]-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)N(Cc1cccs1)C(N)=O
InChIInChI=1S/C39H52N6O6S/c1-8-49-37(50-9-2)27(3)44(24-30-14-10-13-29-15-11-21-41-35(29)30)36(47)33(23-28-17-19-31(20-18-28)51-39(4,5)6)42-34(46)26-43(7)45(38(40)48)25-32-16-12-22-52-32/h10-22,27,33,37H,8-9,23-26H2,1-7H3,(H2,40,48)(H,42,46)/t27-,33-/m0/s1
InChIKeyOPLWPRPFCBBGPT-CMVGPNDKSA-N
XLogP5.74
TPSA139.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.95
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[[carbamoyl(thiophen-2-ylmethyl)amino]-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-[[carbamoyl(thiophen-2-ylmethyl)amino]-methylamino]acetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(quinolin-8-ylmethyl)propanamide (CID 67088742) is (2S)-2-[[2-[[carbamoyl(thiophen-2-ylmethyl)amino]-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-[[carbamoyl(thiophen-2-ylmethyl)amino]-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-[[carbamoyl(thiophen-2-ylmethyl)amino]-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)N(Cc1cccs1)C(N)=O.
What is the InChIKey of (2S)-2-[[2-[[carbamoyl(thiophen-2-ylmethyl)amino]-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 OPLWPRPFCBBGPT-CMVGPNDKSA-N. The full InChI is InChI=1S/C39H52N6O6S/c1-8-49-37(50-9-2)27(3)44(24-30-14-10-13-29-15-11-21-41-35(29)30)36(47)33(23-28-17-19-31(20-18-28)51-39(4,5)6)42-34(46)26-43(7)45(38(40)48)25-32-16-12-22-52-32/h10-22,27,33,37H,8-9,23-26H2,1-7H3,(H2,40,48)(H,42,46)/t27-,33-/m0/s1.
What are the key properties of (2S)-2-[[2-[[carbamoyl(thiophen-2-ylmethyl)amino]-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-[[carbamoyl(thiophen-2-ylmethyl)amino]-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 732.95 g/mol, XLogP of 5.74, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[carbamoyl(thiophen-2-ylmethyl)amino]-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 67088742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).