6-chloro-N-[2-[[(2S)-1-[ethyl-[(2S)-2-phenylbutyl]amino]-1-oxo-4-piperidin-1-ylbutan-2-yl]amino]ethyl]naphthalene-2-carboxamide

C34H45ClN4O2 — CID 70853439

IUPAC6-chloro-N-[2-[[(2S)-1-[ethyl-[(2S)-2-phenylbutyl]amino]-1-oxo-4-piperidin-1-ylbutan-2-yl]amino]ethyl]naphthalene-2-carboxamide
SMILESCC[C@H](CN(CC)C(=O)[C@H](CCN1CCCCC1)NCCNC(=O)c1ccc2cc(Cl)ccc2c1)c1ccccc1
InChIInChI=1S/C34H45ClN4O2/c1-3-26(27-11-7-5-8-12-27)25-39(4-2)34(41)32(17-22-38-20-9-6-10-21-38)36-18-19-37-33(40)30-14-13-29-24-31(35)16-15-28(29)23-30/h5,7-8,11-16,23-24,26,32,36H,3-4,6,9-10,17-22,25H2,1-2H3,(H,37,40)/t26-,32+/m1/s1
InChIKeyPWPOMAAAWANOIS-DICHSLLOSA-N
MW577.21 g/mol
LogP6.10
Rot. Bonds14

About 6-chloro-N-[2-[[(2S)-1-[ethyl-[(2S)-2-phenylbutyl]amino]-1-oxo-4-piperidin-1-ylbutan-2-yl]amino]ethyl]naphthalene-2-carboxamide

6-chloro-N-[2-[[(2S)-1-[ethyl-[(2S)-2-phenylbutyl]amino]-1-oxo-4-piperidin-1-ylbutan-2-yl]amino]ethyl]naphthalene-2-carboxamide (PubChem CID 70853439) has the molecular formula C34H45ClN4O2 and a molecular weight of 577.21 g/mol. Its IUPAC name is 6-chloro-N-[2-[[(2S)-1-[ethyl-[(2S)-2-phenylbutyl]amino]-1-oxo-4-piperidin-1-ylbutan-2-yl]amino]ethyl]naphthalene-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[2-[[(2S)-1-[ethyl-[(2S)-2-phenylbutyl]amino]-1-oxo-4-piperidin-1-ylbutan-2-yl]amino]ethyl]naphthalene-2-carboxamide
PubChem CID70853439
Molecular FormulaC34H45ClN4O2
Molecular Weight577.21 g/mol
Exact Mass576.32
IUPAC Name6-chloro-N-[2-[[(2S)-1-[ethyl-[(2S)-2-phenylbutyl]amino]-1-oxo-4-piperidin-1-ylbutan-2-yl]amino]ethyl]naphthalene-2-carboxamide
SMILESCC[C@H](CN(CC)C(=O)[C@H](CCN1CCCCC1)NCCNC(=O)c1ccc2cc(Cl)ccc2c1)c1ccccc1
InChIInChI=1S/C34H45ClN4O2/c1-3-26(27-11-7-5-8-12-27)25-39(4-2)34(41)32(17-22-38-20-9-6-10-21-38)36-18-19-37-33(40)30-14-13-29-24-31(35)16-15-28(29)23-30/h5,7-8,11-16,23-24,26,32,36H,3-4,6,9-10,17-22,25H2,1-2H3,(H,37,40)/t26-,32+/m1/s1
InChIKeyPWPOMAAAWANOIS-DICHSLLOSA-N
XLogP6.10
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.21
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[2-[[(2S)-1-[ethyl-[(2S)-2-phenylbutyl]amino]-1-oxo-4-piperidin-1-ylbutan-2-yl]amino]ethyl]naphthalene-2-carboxamide?
The IUPAC name of 6-chloro-N-[2-[[(2S)-1-[ethyl-[(2S)-2-phenylbutyl]amino]-1-oxo-4-piperidin-1-ylbutan-2-yl]amino]ethyl]naphthalene-2-carboxamide (CID 70853439) is 6-chloro-N-[2-[[(2S)-1-[ethyl-[(2S)-2-phenylbutyl]amino]-1-oxo-4-piperidin-1-ylbutan-2-yl]amino]ethyl]naphthalene-2-carboxamide.
What is the SMILES notation for 6-chloro-N-[2-[[(2S)-1-[ethyl-[(2S)-2-phenylbutyl]amino]-1-oxo-4-piperidin-1-ylbutan-2-yl]amino]ethyl]naphthalene-2-carboxamide?
The canonical SMILES for 6-chloro-N-[2-[[(2S)-1-[ethyl-[(2S)-2-phenylbutyl]amino]-1-oxo-4-piperidin-1-ylbutan-2-yl]amino]ethyl]naphthalene-2-carboxamide is CC[C@H](CN(CC)C(=O)[C@H](CCN1CCCCC1)NCCNC(=O)c1ccc2cc(Cl)ccc2c1)c1ccccc1.
What is the InChIKey of 6-chloro-N-[2-[[(2S)-1-[ethyl-[(2S)-2-phenylbutyl]amino]-1-oxo-4-piperidin-1-ylbutan-2-yl]amino]ethyl]naphthalene-2-carboxamide?
The InChIKey is PWPOMAAAWANOIS-DICHSLLOSA-N. The full InChI is InChI=1S/C34H45ClN4O2/c1-3-26(27-11-7-5-8-12-27)25-39(4-2)34(41)32(17-22-38-20-9-6-10-21-38)36-18-19-37-33(40)30-14-13-29-24-31(35)16-15-28(29)23-30/h5,7-8,11-16,23-24,26,32,36H,3-4,6,9-10,17-22,25H2,1-2H3,(H,37,40)/t26-,32+/m1/s1.
What are the key properties of 6-chloro-N-[2-[[(2S)-1-[ethyl-[(2S)-2-phenylbutyl]amino]-1-oxo-4-piperidin-1-ylbutan-2-yl]amino]ethyl]naphthalene-2-carboxamide?
6-chloro-N-[2-[[(2S)-1-[ethyl-[(2S)-2-phenylbutyl]amino]-1-oxo-4-piperidin-1-ylbutan-2-yl]amino]ethyl]naphthalene-2-carboxamide has a molecular weight of 577.21 g/mol, XLogP of 6.10, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[2-[[(2S)-1-[ethyl-[(2S)-2-phenylbutyl]amino]-1-oxo-4-piperidin-1-ylbutan-2-yl]amino]ethyl]naphthalene-2-carboxamide is sourced from PubChem (CID 70853439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).