(2S)-3-[4-(aminomethyl)phenyl]-N-cyclopentyl-2-[(6-methoxynaphthalen-2-yl)sulfonylamino]-N-methylpropanamide

C27H33N3O4S — CID 10028749

IUPAC(2S)-3-[4-(aminomethyl)phenyl]-N-cyclopentyl-2-[(6-methoxynaphthalen-2-yl)sulfonylamino]-N-methylpropanamide
SMILESCOc1ccc2cc(S(=O)(=O)N[C@@H](Cc3ccc(CN)cc3)C(=O)N(C)C3CCCC3)ccc2c1
InChIInChI=1S/C27H33N3O4S/c1-30(23-5-3-4-6-23)27(31)26(15-19-7-9-20(18-28)10-8-19)29-35(32,33)25-14-12-21-16-24(34-2)13-11-22(21)17-25/h7-14,16-17,23,26,29H,3-6,15,18,28H2,1-2H3/t26-/m0/s1
InChIKeyBDMUHVMXOXBHES-SANMLTNESA-N
MW495.65 g/mol
LogP3.60
Rot. Bonds9

About (2S)-3-[4-(aminomethyl)phenyl]-N-cyclopentyl-2-[(6-methoxynaphthalen-2-yl)sulfonylamino]-N-methylpropanamide

(2S)-3-[4-(aminomethyl)phenyl]-N-cyclopentyl-2-[(6-methoxynaphthalen-2-yl)sulfonylamino]-N-methylpropanamide (PubChem CID 10028749) has the molecular formula C27H33N3O4S and a molecular weight of 495.65 g/mol. Its IUPAC name is (2S)-3-[4-(aminomethyl)phenyl]-N-cyclopentyl-2-[(6-methoxynaphthalen-2-yl)sulfonylamino]-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-3-[4-(aminomethyl)phenyl]-N-cyclopentyl-2-[(6-methoxynaphthalen-2-yl)sulfonylamino]-N-methylpropanamide
PubChem CID10028749
Molecular FormulaC27H33N3O4S
Molecular Weight495.65 g/mol
Exact Mass495.22
IUPAC Name(2S)-3-[4-(aminomethyl)phenyl]-N-cyclopentyl-2-[(6-methoxynaphthalen-2-yl)sulfonylamino]-N-methylpropanamide
SMILESCOc1ccc2cc(S(=O)(=O)N[C@@H](Cc3ccc(CN)cc3)C(=O)N(C)C3CCCC3)ccc2c1
InChIInChI=1S/C27H33N3O4S/c1-30(23-5-3-4-6-23)27(31)26(15-19-7-9-20(18-28)10-8-19)29-35(32,33)25-14-12-21-16-24(34-2)13-11-22(21)17-25/h7-14,16-17,23,26,29H,3-6,15,18,28H2,1-2H3/t26-/m0/s1
InChIKeyBDMUHVMXOXBHES-SANMLTNESA-N
XLogP3.60
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.65
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(aminomethyl)phenyl]-N-cyclopentyl-2-[(6-methoxynaphthalen-2-yl)sulfonylamino]-N-methylpropanamide?
The IUPAC name of (2S)-3-[4-(aminomethyl)phenyl]-N-cyclopentyl-2-[(6-methoxynaphthalen-2-yl)sulfonylamino]-N-methylpropanamide (CID 10028749) is (2S)-3-[4-(aminomethyl)phenyl]-N-cyclopentyl-2-[(6-methoxynaphthalen-2-yl)sulfonylamino]-N-methylpropanamide.
What is the SMILES notation for (2S)-3-[4-(aminomethyl)phenyl]-N-cyclopentyl-2-[(6-methoxynaphthalen-2-yl)sulfonylamino]-N-methylpropanamide?
The canonical SMILES for (2S)-3-[4-(aminomethyl)phenyl]-N-cyclopentyl-2-[(6-methoxynaphthalen-2-yl)sulfonylamino]-N-methylpropanamide is COc1ccc2cc(S(=O)(=O)N[C@@H](Cc3ccc(CN)cc3)C(=O)N(C)C3CCCC3)ccc2c1.
What is the InChIKey of (2S)-3-[4-(aminomethyl)phenyl]-N-cyclopentyl-2-[(6-methoxynaphthalen-2-yl)sulfonylamino]-N-methylpropanamide?
The InChIKey is BDMUHVMXOXBHES-SANMLTNESA-N. The full InChI is InChI=1S/C27H33N3O4S/c1-30(23-5-3-4-6-23)27(31)26(15-19-7-9-20(18-28)10-8-19)29-35(32,33)25-14-12-21-16-24(34-2)13-11-22(21)17-25/h7-14,16-17,23,26,29H,3-6,15,18,28H2,1-2H3/t26-/m0/s1.
What are the key properties of (2S)-3-[4-(aminomethyl)phenyl]-N-cyclopentyl-2-[(6-methoxynaphthalen-2-yl)sulfonylamino]-N-methylpropanamide?
(2S)-3-[4-(aminomethyl)phenyl]-N-cyclopentyl-2-[(6-methoxynaphthalen-2-yl)sulfonylamino]-N-methylpropanamide has a molecular weight of 495.65 g/mol, XLogP of 3.60, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(aminomethyl)phenyl]-N-cyclopentyl-2-[(6-methoxynaphthalen-2-yl)sulfonylamino]-N-methylpropanamide is sourced from PubChem (CID 10028749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).