(2R)-N-(2-aminoethyl)-3-naphthalen-2-yl-2-[3-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)propanoylamino]propanamide

C27H30N4O5S — CID 10896996

IUPAC(2R)-N-(2-aminoethyl)-3-naphthalen-2-yl-2-[3-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)propanoylamino]propanamide
SMILESNCCNC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)CCN1C(=O)CCS(=O)(=O)c2ccccc21
InChIInChI=1S/C27H30N4O5S/c28-13-14-29-27(34)22(18-19-9-10-20-5-1-2-6-21(20)17-19)30-25(32)11-15-31-23-7-3-4-8-24(23)37(35,36)16-12-26(31)33/h1-10,17,22H,11-16,18,28H2,(H,29,34)(H,30,32)/t22-/m1/s1
InChIKeyOMORNMWFAUNOBZ-JOCHJYFZSA-N
MW522.63 g/mol
LogP1.54
Rot. Bonds9

About (2R)-N-(2-aminoethyl)-3-naphthalen-2-yl-2-[3-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)propanoylamino]propanamide

(2R)-N-(2-aminoethyl)-3-naphthalen-2-yl-2-[3-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)propanoylamino]propanamide (PubChem CID 10896996) has the molecular formula C27H30N4O5S and a molecular weight of 522.63 g/mol. Its IUPAC name is (2R)-N-(2-aminoethyl)-3-naphthalen-2-yl-2-[3-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)propanoylamino]propanamide.

Molecular Properties

Compound Name(2R)-N-(2-aminoethyl)-3-naphthalen-2-yl-2-[3-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)propanoylamino]propanamide
PubChem CID10896996
Molecular FormulaC27H30N4O5S
Molecular Weight522.63 g/mol
Exact Mass522.19
IUPAC Name(2R)-N-(2-aminoethyl)-3-naphthalen-2-yl-2-[3-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)propanoylamino]propanamide
SMILESNCCNC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)CCN1C(=O)CCS(=O)(=O)c2ccccc21
InChIInChI=1S/C27H30N4O5S/c28-13-14-29-27(34)22(18-19-9-10-20-5-1-2-6-21(20)17-19)30-25(32)11-15-31-23-7-3-4-8-24(23)37(35,36)16-12-26(31)33/h1-10,17,22H,11-16,18,28H2,(H,29,34)(H,30,32)/t22-/m1/s1
InChIKeyOMORNMWFAUNOBZ-JOCHJYFZSA-N
XLogP1.54
TPSA138.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.63
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
CID 87882098
CID 87882098
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
(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
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
(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-(aminomethyl)-3-naphthalen-2-yl-2-[[2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetyl]amino]propanamide
CID 59989936
(2R)-N-(aminomethyl)-3-naphthalen-2-yl-2-[[2-(6-oxo-11,12-dihydrobenzo[c][1]benzazocin-5-yl)acetyl]amino]propanamide
CID 59989940
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N-[1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)butanamide;hydrochloride
CID 22219133
(2R)-N-[(2S)-1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-(hydroxymethyl)-3-naphthalen-2-ylpropanamide
CID 59081934

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-aminoethyl)-3-naphthalen-2-yl-2-[3-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)propanoylamino]propanamide?
The IUPAC name of (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) is (2R)-N-(2-aminoethyl)-3-naphthalen-2-yl-2-[3-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)propanoylamino]propanamide.
What is the SMILES notation for (2R)-N-(2-aminoethyl)-3-naphthalen-2-yl-2-[3-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)propanoylamino]propanamide?
The canonical SMILES for (2R)-N-(2-aminoethyl)-3-naphthalen-2-yl-2-[3-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)propanoylamino]propanamide is NCCNC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)CCN1C(=O)CCS(=O)(=O)c2ccccc21.
What is the InChIKey of (2R)-N-(2-aminoethyl)-3-naphthalen-2-yl-2-[3-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)propanoylamino]propanamide?
The InChIKey is OMORNMWFAUNOBZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H30N4O5S/c28-13-14-29-27(34)22(18-19-9-10-20-5-1-2-6-21(20)17-19)30-25(32)11-15-31-23-7-3-4-8-24(23)37(35,36)16-12-26(31)33/h1-10,17,22H,11-16,18,28H2,(H,29,34)(H,30,32)/t22-/m1/s1.
What are the key properties of (2R)-N-(2-aminoethyl)-3-naphthalen-2-yl-2-[3-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)propanoylamino]propanamide?
(2R)-N-(2-aminoethyl)-3-naphthalen-2-yl-2-[3-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)propanoylamino]propanamide has a molecular weight of 522.63 g/mol, XLogP of 1.54, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-aminoethyl)-3-naphthalen-2-yl-2-[3-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)propanoylamino]propanamide is sourced from PubChem (CID 10896996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).