N,N'-bis[(S)-(1-hydroxycyclobutyl)-naphthalen-1-ylmethyl]propanediamide

C33H34N2O4 — CID 66807728

IUPACN,N'-bis[(S)-(1-hydroxycyclobutyl)-naphthalen-1-ylmethyl]propanediamide
SMILESO=C(CC(=O)N[C@@H](c1cccc2ccccc12)C1(O)CCC1)N[C@@H](c1cccc2ccccc12)C1(O)CCC1
InChIInChI=1S/C33H34N2O4/c36-28(34-30(32(38)17-7-18-32)26-15-5-11-22-9-1-3-13-24(22)26)21-29(37)35-31(33(39)19-8-20-33)27-16-6-12-23-10-2-4-14-25(23)27/h1-6,9-16,30-31,38-39H,7-8,17-21H2,(H,34,36)(H,35,37)/t30-,31-/m0/s1
InChIKeyRTAMQGKIPLUFHY-CONSDPRKSA-N
MW522.65 g/mol
LogP5.23
Rot. Bonds8

About N,N'-bis[(S)-(1-hydroxycyclobutyl)-naphthalen-1-ylmethyl]propanediamide

N,N'-bis[(S)-(1-hydroxycyclobutyl)-naphthalen-1-ylmethyl]propanediamide (PubChem CID 66807728) has the molecular formula C33H34N2O4 and a molecular weight of 522.65 g/mol. Its IUPAC name is N,N'-bis[(S)-(1-hydroxycyclobutyl)-naphthalen-1-ylmethyl]propanediamide.

Molecular Properties

Compound NameN,N'-bis[(S)-(1-hydroxycyclobutyl)-naphthalen-1-ylmethyl]propanediamide
PubChem CID66807728
Molecular FormulaC33H34N2O4
Molecular Weight522.65 g/mol
Exact Mass522.25
IUPAC NameN,N'-bis[(S)-(1-hydroxycyclobutyl)-naphthalen-1-ylmethyl]propanediamide
SMILESO=C(CC(=O)N[C@@H](c1cccc2ccccc12)C1(O)CCC1)N[C@@H](c1cccc2ccccc12)C1(O)CCC1
InChIInChI=1S/C33H34N2O4/c36-28(34-30(32(38)17-7-18-32)26-15-5-11-22-9-1-3-13-24(22)26)21-29(37)35-31(33(39)19-8-20-33)27-16-6-12-23-10-2-4-14-25(23)27/h1-6,9-16,30-31,38-39H,7-8,17-21H2,(H,34,36)(H,35,37)/t30-,31-/m0/s1
InChIKeyRTAMQGKIPLUFHY-CONSDPRKSA-N
XLogP5.23
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.65
LogP ≤ 55.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-N,1-N'-bis[(S)-(1-hydroxycyclohexyl)-naphthalen-1-ylmethyl]cyclopentane-1,1-dicarboxamide
CID 66807911
1-N,1-N'-bis[(S)-(1-hydroxycyclopropyl)-naphthalen-1-ylmethyl]cyclopropane-1,1-dicarboxamide
CID 66807786
N,N'-bis[(S)-(1-hydroxycyclopropyl)-naphthalen-1-ylmethyl]-2,2-dimethylpropanediamide
CID 66807723
N,N'-bis[(1-hydroxycyclopropyl)-naphthalen-1-ylmethyl]-2,2-dimethylpropanediamide
CID 66807724
N,N'-bis[(S)-(1-hydroxycyclohexyl)-naphthalen-1-ylmethyl]-2,2-dipropylpropanediamide
CID 66807872
N'-[(R)-(1-hydroxycyclohexyl)-naphthalen-1-ylmethyl]-2,2-dimethylpropanediamide
CID 141117170
1-[hydroxy(naphthalen-1-yl)methyl]cycloheptan-1-ol
CID 103451980
1-[(R)-amino(naphthalen-1-yl)methyl]cycloheptan-1-ol
CID 66807782
N,N'-bis[(1R)-2-hydroxy-1-naphthalen-1-yl-2,2-diphenylethyl]propanediamide
CID 69009990
1-(2-aminoethyl)-N-(1-naphthalen-1-ylethyl)cyclobutane-1-carboxamide
CID 167870150
N-(1-naphthalen-1-ylethyl)propanamide
CID 13202765
2-chloro-N-[(1S,2S)-2-[(2-chloroacetyl)amino]-1,2-dinaphthalen-1-ylethyl]acetamide
CID 118415065

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[(S)-(1-hydroxycyclobutyl)-naphthalen-1-ylmethyl]propanediamide?
The IUPAC name of N,N'-bis[(S)-(1-hydroxycyclobutyl)-naphthalen-1-ylmethyl]propanediamide (CID 66807728) is N,N'-bis[(S)-(1-hydroxycyclobutyl)-naphthalen-1-ylmethyl]propanediamide.
What is the SMILES notation for N,N'-bis[(S)-(1-hydroxycyclobutyl)-naphthalen-1-ylmethyl]propanediamide?
The canonical SMILES for N,N'-bis[(S)-(1-hydroxycyclobutyl)-naphthalen-1-ylmethyl]propanediamide is O=C(CC(=O)N[C@@H](c1cccc2ccccc12)C1(O)CCC1)N[C@@H](c1cccc2ccccc12)C1(O)CCC1.
What is the InChIKey of N,N'-bis[(S)-(1-hydroxycyclobutyl)-naphthalen-1-ylmethyl]propanediamide?
The InChIKey is RTAMQGKIPLUFHY-CONSDPRKSA-N. The full InChI is InChI=1S/C33H34N2O4/c36-28(34-30(32(38)17-7-18-32)26-15-5-11-22-9-1-3-13-24(22)26)21-29(37)35-31(33(39)19-8-20-33)27-16-6-12-23-10-2-4-14-25(23)27/h1-6,9-16,30-31,38-39H,7-8,17-21H2,(H,34,36)(H,35,37)/t30-,31-/m0/s1.
What are the key properties of N,N'-bis[(S)-(1-hydroxycyclobutyl)-naphthalen-1-ylmethyl]propanediamide?
N,N'-bis[(S)-(1-hydroxycyclobutyl)-naphthalen-1-ylmethyl]propanediamide has a molecular weight of 522.65 g/mol, XLogP of 5.23, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[(S)-(1-hydroxycyclobutyl)-naphthalen-1-ylmethyl]propanediamide is sourced from PubChem (CID 66807728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).