(2S,3S)-2-(carbamoylamino)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methylpentanamide

C17H24ClN3O4 — CID 9405499

IUPAC(2S,3S)-2-(carbamoylamino)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methylpentanamide
SMILESCC[C@H](C)[C@H](NC(N)=O)C(=O)NCc1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C17H24ClN3O4/c1-3-10(2)14(21-17(19)23)16(22)20-9-11-7-12(18)15-13(8-11)24-5-4-6-25-15/h7-8,10,14H,3-6,9H2,1-2H3,(H,20,22)(H3,19,21,23)/t10-,14-/m0/s1
InChIKeyAXAJXRSSPAPCEC-HZMBPMFUSA-N
MW369.85 g/mol
LogP2.20
Rot. Bonds6

About (2S,3S)-2-(carbamoylamino)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methylpentanamide

(2S,3S)-2-(carbamoylamino)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methylpentanamide (PubChem CID 9405499) has the molecular formula C17H24ClN3O4 and a molecular weight of 369.85 g/mol. Its IUPAC name is (2S,3S)-2-(carbamoylamino)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methylpentanamide.

Molecular Properties

Compound Name(2S,3S)-2-(carbamoylamino)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methylpentanamide
PubChem CID9405499
Molecular FormulaC17H24ClN3O4
Molecular Weight369.85 g/mol
Exact Mass369.15
IUPAC Name(2S,3S)-2-(carbamoylamino)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methylpentanamide
SMILESCC[C@H](C)[C@H](NC(N)=O)C(=O)NCc1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C17H24ClN3O4/c1-3-10(2)14(21-17(19)23)16(22)20-9-11-7-12(18)15-13(8-11)24-5-4-6-25-15/h7-8,10,14H,3-6,9H2,1-2H3,(H,20,22)(H3,19,21,23)/t10-,14-/m0/s1
InChIKeyAXAJXRSSPAPCEC-HZMBPMFUSA-N
XLogP2.20
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylpentanamide;hydrochloride
CID 119720753
2-amino-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methoxypropanamide;hydrochloride
CID 120985752
(2R)-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-3-methylbutanoic acid
CID 120511120
2-amino-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(oxan-4-yl)acetamide;hydrochloride
CID 120784627
(2S)-2-amino-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3,3-dimethylbutanamide;hydrochloride
CID 119720739
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 8958867
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanamide
CID 43402374
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(3-methylphenoxy)propanamide
CID 78867722
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethoxyacetamide
CID 47129259
(2S,3R)-2-(carbamoylamino)-N-[(3,4-dimethoxyphenyl)methyl]-3-methylpentanamide
CID 2126900
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3,4-dimethoxyphenyl)propanamide
CID 31739725
ethyl N-[[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]amino]carbamate
CID 51111102

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(carbamoylamino)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methylpentanamide?
The IUPAC name of (2S,3S)-2-(carbamoylamino)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methylpentanamide (CID 9405499) is (2S,3S)-2-(carbamoylamino)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methylpentanamide.
What is the SMILES notation for (2S,3S)-2-(carbamoylamino)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methylpentanamide?
The canonical SMILES for (2S,3S)-2-(carbamoylamino)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methylpentanamide is CC[C@H](C)[C@H](NC(N)=O)C(=O)NCc1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of (2S,3S)-2-(carbamoylamino)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methylpentanamide?
The InChIKey is AXAJXRSSPAPCEC-HZMBPMFUSA-N. The full InChI is InChI=1S/C17H24ClN3O4/c1-3-10(2)14(21-17(19)23)16(22)20-9-11-7-12(18)15-13(8-11)24-5-4-6-25-15/h7-8,10,14H,3-6,9H2,1-2H3,(H,20,22)(H3,19,21,23)/t10-,14-/m0/s1.
What are the key properties of (2S,3S)-2-(carbamoylamino)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methylpentanamide?
(2S,3S)-2-(carbamoylamino)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methylpentanamide has a molecular weight of 369.85 g/mol, XLogP of 2.20, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(carbamoylamino)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methylpentanamide is sourced from PubChem (CID 9405499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).