(2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-N-(quinolin-8-ylmethyl)propanamide

C35H44N6O5 — CID 67075203

IUPAC(2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-N-(quinolin-8-ylmethyl)propanamide
SMILESCCOC(OCC)[C@H](C)N(Cc1cccc2cccnc12)C(=O)[C@H](C)NC(=O)CN(C)NC(=O)NCc1cccc2ccccc12
InChIInChI=1S/C35H44N6O5/c1-6-45-34(46-7-2)25(4)41(22-29-17-11-15-27-18-12-20-36-32(27)29)33(43)24(3)38-31(42)23-40(5)39-35(44)37-21-28-16-10-14-26-13-8-9-19-30(26)28/h8-20,24-25,34H,6-7,21-23H2,1-5H3,(H,38,42)(H2,37,39,44)/t24-,25-/m0/s1
InChIKeyVESXPJCFBPPWQV-DQEYMECFSA-N
MW628.77 g/mol
LogP4.36
Rot. Bonds15

About (2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-N-(quinolin-8-ylmethyl)propanamide

(2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-N-(quinolin-8-ylmethyl)propanamide (PubChem CID 67075203) has the molecular formula C35H44N6O5 and a molecular weight of 628.77 g/mol. Its IUPAC name is (2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-N-(quinolin-8-ylmethyl)propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-N-(quinolin-8-ylmethyl)propanamide
PubChem CID67075203
Molecular FormulaC35H44N6O5
Molecular Weight628.77 g/mol
Exact Mass628.34
IUPAC Name(2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-N-(quinolin-8-ylmethyl)propanamide
SMILESCCOC(OCC)[C@H](C)N(Cc1cccc2cccnc12)C(=O)[C@H](C)NC(=O)CN(C)NC(=O)NCc1cccc2ccccc12
InChIInChI=1S/C35H44N6O5/c1-6-45-34(46-7-2)25(4)41(22-29-17-11-15-27-18-12-20-36-32(27)29)33(43)24(3)38-31(42)23-40(5)39-35(44)37-21-28-16-10-14-26-13-8-9-19-30(26)28/h8-20,24-25,34H,6-7,21-23H2,1-5H3,(H,38,42)(H2,37,39,44)/t24-,25-/m0/s1
InChIKeyVESXPJCFBPPWQV-DQEYMECFSA-N
XLogP4.36
TPSA125.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.77
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-N-(quinolin-8-ylmethyl)propanamide?
The IUPAC name of (2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-N-(quinolin-8-ylmethyl)propanamide (CID 67075203) is (2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-N-(quinolin-8-ylmethyl)propanamide.
What is the SMILES notation for (2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-N-(quinolin-8-ylmethyl)propanamide?
The canonical SMILES for (2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-N-(quinolin-8-ylmethyl)propanamide is CCOC(OCC)[C@H](C)N(Cc1cccc2cccnc12)C(=O)[C@H](C)NC(=O)CN(C)NC(=O)NCc1cccc2ccccc12.
What is the InChIKey of (2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-N-(quinolin-8-ylmethyl)propanamide?
The InChIKey is VESXPJCFBPPWQV-DQEYMECFSA-N. The full InChI is InChI=1S/C35H44N6O5/c1-6-45-34(46-7-2)25(4)41(22-29-17-11-15-27-18-12-20-36-32(27)29)33(43)24(3)38-31(42)23-40(5)39-35(44)37-21-28-16-10-14-26-13-8-9-19-30(26)28/h8-20,24-25,34H,6-7,21-23H2,1-5H3,(H,38,42)(H2,37,39,44)/t24-,25-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-N-(quinolin-8-ylmethyl)propanamide?
(2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-N-(quinolin-8-ylmethyl)propanamide has a molecular weight of 628.77 g/mol, XLogP of 4.36, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-N-(quinolin-8-ylmethyl)propanamide is sourced from PubChem (CID 67075203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).