N-[1-(2-aminoethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)butanamide

C28H32N4O3S — CID 22053761

IUPACN-[1-(2-aminoethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)butanamide
SMILESNCCNC(=O)C(Cc1ccc2ccccc2c1)NC(=O)CCCN1C(=O)CCSc2ccccc21
InChIInChI=1S/C28H32N4O3S/c29-14-15-30-28(35)23(19-20-11-12-21-6-1-2-7-22(21)18-20)31-26(33)10-5-16-32-24-8-3-4-9-25(24)36-17-13-27(32)34/h1-4,6-9,11-12,18,23H,5,10,13-17,19,29H2,(H,30,35)(H,31,33)
InChIKeyWLKZKWCDHPWECX-UHFFFAOYSA-N
MW504.66 g/mol
LogP3.25
Rot. Bonds10

About N-[1-(2-aminoethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)butanamide

N-[1-(2-aminoethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)butanamide (PubChem CID 22053761) has the molecular formula C28H32N4O3S and a molecular weight of 504.66 g/mol. Its IUPAC name is N-[1-(2-aminoethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)butanamide.

Molecular Properties

Compound NameN-[1-(2-aminoethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)butanamide
PubChem CID22053761
Molecular FormulaC28H32N4O3S
Molecular Weight504.66 g/mol
Exact Mass504.22
IUPAC NameN-[1-(2-aminoethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)butanamide
SMILESNCCNC(=O)C(Cc1ccc2ccccc2c1)NC(=O)CCCN1C(=O)CCSc2ccccc21
InChIInChI=1S/C28H32N4O3S/c29-14-15-30-28(35)23(19-20-11-12-21-6-1-2-7-22(21)18-20)31-26(33)10-5-16-32-24-8-3-4-9-25(24)36-17-13-27(32)34/h1-4,6-9,11-12,18,23H,5,10,13-17,19,29H2,(H,30,35)(H,31,33)
InChIKeyWLKZKWCDHPWECX-UHFFFAOYSA-N
XLogP3.25
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.66
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)butanamide
CID 20763091
N-[(2R)-1-[3-(methylamino)propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)butanamide
CID 20763097
CID 87882098
CID 87882098
(2R)-N-(2-aminoethyl)-3-naphthalen-2-yl-2-[3-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)propanoylamino]propanamide
CID 10896996
N-[1-[[(2R)-3-amino-2-hydroxypropyl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]-4-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)butanamide;hydrochloride
CID 118879252
(2R)-N-(3-amino-2-hydroxypropyl)-2-[3-(8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)propanoylamino]-3-naphthalen-2-ylpropanamide
CID 20763101
(2R)-N-(3-amino-2-hydroxypropyl)-2-[3-(9-fluoro-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl)propanoylamino]-3-naphthalen-2-ylpropanamide
CID 20763114
(2R)-N-(aminomethyl)-3-naphthalen-2-yl-2-[[2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetyl]amino]propanamide
CID 59989936
N-[1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)butanamide;hydrochloride
CID 22219133
N-[1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-[2-(3-hydroxyphenyl)-1,4-thiazin-4-yl]butanamide
CID 57171198
N-[(2R)-3-amino-2-hydroxypropyl]-3-naphthalen-2-yl-2-[3-(6-oxo-11,12-dihydrobenzo[c][1]benzazocin-5-yl)propanoylamino]propanamide
CID 69317230
5-(3-hydroxypropyl)-2,3-dihydro-1,5-benzothiazepin-4-one
CID 84617915

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-aminoethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)butanamide?
The IUPAC name of N-[1-(2-aminoethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)butanamide (CID 22053761) is N-[1-(2-aminoethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)butanamide.
What is the SMILES notation for N-[1-(2-aminoethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)butanamide?
The canonical SMILES for N-[1-(2-aminoethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)butanamide is NCCNC(=O)C(Cc1ccc2ccccc2c1)NC(=O)CCCN1C(=O)CCSc2ccccc21.
What is the InChIKey of N-[1-(2-aminoethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)butanamide?
The InChIKey is WLKZKWCDHPWECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3S/c29-14-15-30-28(35)23(19-20-11-12-21-6-1-2-7-22(21)18-20)31-26(33)10-5-16-32-24-8-3-4-9-25(24)36-17-13-27(32)34/h1-4,6-9,11-12,18,23H,5,10,13-17,19,29H2,(H,30,35)(H,31,33).
What are the key properties of N-[1-(2-aminoethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)butanamide?
N-[1-(2-aminoethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)butanamide has a molecular weight of 504.66 g/mol, XLogP of 3.25, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-aminoethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)butanamide is sourced from PubChem (CID 22053761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).