[1-[4-(2-aminocyclopropyl)anilino]-3-naphthalen-1-yl-1-oxo-4-phenylbutan-2-yl]carbamic acid

C30H29N3O3 — CID 118536344

IUPAC[1-[4-(2-aminocyclopropyl)anilino]-3-naphthalen-1-yl-1-oxo-4-phenylbutan-2-yl]carbamic acid
SMILESNC1CC1c1ccc(NC(=O)C(NC(=O)O)C(Cc2ccccc2)c2cccc3ccccc23)cc1
InChIInChI=1S/C30H29N3O3/c31-27-18-25(27)21-13-15-22(16-14-21)32-29(34)28(33-30(35)36)26(17-19-7-2-1-3-8-19)24-12-6-10-20-9-4-5-11-23(20)24/h1-16,25-28,33H,17-18,31H2,(H,32,34)(H,35,36)
InChIKeyQBSXNNRZCCMXJK-UHFFFAOYSA-N
MW479.58 g/mol
LogP5.26
Rot. Bonds8

About [1-[4-(2-aminocyclopropyl)anilino]-3-naphthalen-1-yl-1-oxo-4-phenylbutan-2-yl]carbamic acid

[1-[4-(2-aminocyclopropyl)anilino]-3-naphthalen-1-yl-1-oxo-4-phenylbutan-2-yl]carbamic acid (PubChem CID 118536344) has the molecular formula C30H29N3O3 and a molecular weight of 479.58 g/mol. Its IUPAC name is [1-[4-(2-aminocyclopropyl)anilino]-3-naphthalen-1-yl-1-oxo-4-phenylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[4-(2-aminocyclopropyl)anilino]-3-naphthalen-1-yl-1-oxo-4-phenylbutan-2-yl]carbamic acid
PubChem CID118536344
Molecular FormulaC30H29N3O3
Molecular Weight479.58 g/mol
Exact Mass479.22
IUPAC Name[1-[4-(2-aminocyclopropyl)anilino]-3-naphthalen-1-yl-1-oxo-4-phenylbutan-2-yl]carbamic acid
SMILESNC1CC1c1ccc(NC(=O)C(NC(=O)O)C(Cc2ccccc2)c2cccc3ccccc23)cc1
InChIInChI=1S/C30H29N3O3/c31-27-18-25(27)21-13-15-22(16-14-21)32-29(34)28(33-30(35)36)26(17-19-7-2-1-3-8-19)24-12-6-10-20-9-4-5-11-23(20)24/h1-16,25-28,33H,17-18,31H2,(H,32,34)(H,35,36)
InChIKeyQBSXNNRZCCMXJK-UHFFFAOYSA-N
XLogP5.26
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.58
LogP ≤ 55.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(2-aminocyclopropyl)anilino]-3-naphthalen-1-yl-1-oxo-4-phenylbutan-2-yl]carbamic acid?
The IUPAC name of [1-[4-(2-aminocyclopropyl)anilino]-3-naphthalen-1-yl-1-oxo-4-phenylbutan-2-yl]carbamic acid (CID 118536344) is [1-[4-(2-aminocyclopropyl)anilino]-3-naphthalen-1-yl-1-oxo-4-phenylbutan-2-yl]carbamic acid.
What is the SMILES notation for [1-[4-(2-aminocyclopropyl)anilino]-3-naphthalen-1-yl-1-oxo-4-phenylbutan-2-yl]carbamic acid?
The canonical SMILES for [1-[4-(2-aminocyclopropyl)anilino]-3-naphthalen-1-yl-1-oxo-4-phenylbutan-2-yl]carbamic acid is NC1CC1c1ccc(NC(=O)C(NC(=O)O)C(Cc2ccccc2)c2cccc3ccccc23)cc1.
What is the InChIKey of [1-[4-(2-aminocyclopropyl)anilino]-3-naphthalen-1-yl-1-oxo-4-phenylbutan-2-yl]carbamic acid?
The InChIKey is QBSXNNRZCCMXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O3/c31-27-18-25(27)21-13-15-22(16-14-21)32-29(34)28(33-30(35)36)26(17-19-7-2-1-3-8-19)24-12-6-10-20-9-4-5-11-23(20)24/h1-16,25-28,33H,17-18,31H2,(H,32,34)(H,35,36).
What are the key properties of [1-[4-(2-aminocyclopropyl)anilino]-3-naphthalen-1-yl-1-oxo-4-phenylbutan-2-yl]carbamic acid?
[1-[4-(2-aminocyclopropyl)anilino]-3-naphthalen-1-yl-1-oxo-4-phenylbutan-2-yl]carbamic acid has a molecular weight of 479.58 g/mol, XLogP of 5.26, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(2-aminocyclopropyl)anilino]-3-naphthalen-1-yl-1-oxo-4-phenylbutan-2-yl]carbamic acid is sourced from PubChem (CID 118536344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).