N-[(1S,2S)-3,3-diethoxy-2-methyl-1-naphthalen-1-ylpropyl]-2-[[2-[methyl-(pyridin-4-ylmethylcarbamoylamino)amino]acetyl]amino]propanamide

C31H42N6O5 — CID 67075015

IUPACN-[(1S,2S)-3,3-diethoxy-2-methyl-1-naphthalen-1-ylpropyl]-2-[[2-[methyl-(pyridin-4-ylmethylcarbamoylamino)amino]acetyl]amino]propanamide
SMILESCCOC(OCC)[C@@H](C)[C@H](NC(=O)C(C)NC(=O)CN(C)NC(=O)NCc1ccncc1)c1cccc2ccccc12
InChIInChI=1S/C31H42N6O5/c1-6-41-30(42-7-2)21(3)28(26-14-10-12-24-11-8-9-13-25(24)26)35-29(39)22(4)34-27(38)20-37(5)36-31(40)33-19-23-15-17-32-18-16-23/h8-18,21-22,28,30H,6-7,19-20H2,1-5H3,(H,34,38)(H,35,39)(H2,33,36,40)/t21-,22?,28-/m0/s1
InChIKeyHWIIBMOJLUBKCW-KORRLQFGSA-N
MW578.71 g/mol
LogP3.28
Rot. Bonds15

About N-[(1S,2S)-3,3-diethoxy-2-methyl-1-naphthalen-1-ylpropyl]-2-[[2-[methyl-(pyridin-4-ylmethylcarbamoylamino)amino]acetyl]amino]propanamide

N-[(1S,2S)-3,3-diethoxy-2-methyl-1-naphthalen-1-ylpropyl]-2-[[2-[methyl-(pyridin-4-ylmethylcarbamoylamino)amino]acetyl]amino]propanamide (PubChem CID 67075015) has the molecular formula C31H42N6O5 and a molecular weight of 578.71 g/mol. Its IUPAC name is N-[(1S,2S)-3,3-diethoxy-2-methyl-1-naphthalen-1-ylpropyl]-2-[[2-[methyl-(pyridin-4-ylmethylcarbamoylamino)amino]acetyl]amino]propanamide.

Molecular Properties

Compound NameN-[(1S,2S)-3,3-diethoxy-2-methyl-1-naphthalen-1-ylpropyl]-2-[[2-[methyl-(pyridin-4-ylmethylcarbamoylamino)amino]acetyl]amino]propanamide
PubChem CID67075015
Molecular FormulaC31H42N6O5
Molecular Weight578.71 g/mol
Exact Mass578.32
IUPAC NameN-[(1S,2S)-3,3-diethoxy-2-methyl-1-naphthalen-1-ylpropyl]-2-[[2-[methyl-(pyridin-4-ylmethylcarbamoylamino)amino]acetyl]amino]propanamide
SMILESCCOC(OCC)[C@@H](C)[C@H](NC(=O)C(C)NC(=O)CN(C)NC(=O)NCc1ccncc1)c1cccc2ccccc12
InChIInChI=1S/C31H42N6O5/c1-6-41-30(42-7-2)21(3)28(26-14-10-12-24-11-8-9-13-25(24)26)35-29(39)22(4)34-27(38)20-37(5)36-31(40)33-19-23-15-17-32-18-16-23/h8-18,21-22,28,30H,6-7,19-20H2,1-5H3,(H,34,38)(H,35,39)(H2,33,36,40)/t21-,22?,28-/m0/s1
InChIKeyHWIIBMOJLUBKCW-KORRLQFGSA-N
XLogP3.28
TPSA133.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.71
LogP ≤ 53.28
H-Bond Donors ≤ 54
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 N-[(1S,2S)-3,3-diethoxy-2-methyl-1-naphthalen-1-ylpropyl]-2-[[2-[methyl-(pyridin-4-ylmethylcarbamoylamino)amino]acetyl]amino]propanamide?
The IUPAC name of N-[(1S,2S)-3,3-diethoxy-2-methyl-1-naphthalen-1-ylpropyl]-2-[[2-[methyl-(pyridin-4-ylmethylcarbamoylamino)amino]acetyl]amino]propanamide (CID 67075015) is N-[(1S,2S)-3,3-diethoxy-2-methyl-1-naphthalen-1-ylpropyl]-2-[[2-[methyl-(pyridin-4-ylmethylcarbamoylamino)amino]acetyl]amino]propanamide.
What is the SMILES notation for N-[(1S,2S)-3,3-diethoxy-2-methyl-1-naphthalen-1-ylpropyl]-2-[[2-[methyl-(pyridin-4-ylmethylcarbamoylamino)amino]acetyl]amino]propanamide?
The canonical SMILES for N-[(1S,2S)-3,3-diethoxy-2-methyl-1-naphthalen-1-ylpropyl]-2-[[2-[methyl-(pyridin-4-ylmethylcarbamoylamino)amino]acetyl]amino]propanamide is CCOC(OCC)[C@@H](C)[C@H](NC(=O)C(C)NC(=O)CN(C)NC(=O)NCc1ccncc1)c1cccc2ccccc12.
What is the InChIKey of N-[(1S,2S)-3,3-diethoxy-2-methyl-1-naphthalen-1-ylpropyl]-2-[[2-[methyl-(pyridin-4-ylmethylcarbamoylamino)amino]acetyl]amino]propanamide?
The InChIKey is HWIIBMOJLUBKCW-KORRLQFGSA-N. The full InChI is InChI=1S/C31H42N6O5/c1-6-41-30(42-7-2)21(3)28(26-14-10-12-24-11-8-9-13-25(24)26)35-29(39)22(4)34-27(38)20-37(5)36-31(40)33-19-23-15-17-32-18-16-23/h8-18,21-22,28,30H,6-7,19-20H2,1-5H3,(H,34,38)(H,35,39)(H2,33,36,40)/t21-,22?,28-/m0/s1.
What are the key properties of N-[(1S,2S)-3,3-diethoxy-2-methyl-1-naphthalen-1-ylpropyl]-2-[[2-[methyl-(pyridin-4-ylmethylcarbamoylamino)amino]acetyl]amino]propanamide?
N-[(1S,2S)-3,3-diethoxy-2-methyl-1-naphthalen-1-ylpropyl]-2-[[2-[methyl-(pyridin-4-ylmethylcarbamoylamino)amino]acetyl]amino]propanamide has a molecular weight of 578.71 g/mol, XLogP of 3.28, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-3,3-diethoxy-2-methyl-1-naphthalen-1-ylpropyl]-2-[[2-[methyl-(pyridin-4-ylmethylcarbamoylamino)amino]acetyl]amino]propanamide is sourced from PubChem (CID 67075015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).