N-[(2S)-3-(carbamoylamino)-1-hydroxy-1-methoxypropan-2-yl]-2,6-dichloro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)benzamide

C22H26Cl2N4O4 — CID 157035669

IUPACN-[(2S)-3-(carbamoylamino)-1-hydroxy-1-methoxypropan-2-yl]-2,6-dichloro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)benzamide
SMILESCOC(O)[C@H](CNC(N)=O)NC(=O)c1c(Cl)ccc(NC2CCc3ccccc3C2)c1Cl
InChIInChI=1S/C22H26Cl2N4O4/c1-32-21(30)17(11-26-22(25)31)28-20(29)18-15(23)8-9-16(19(18)24)27-14-7-6-12-4-2-3-5-13(12)10-14/h2-5,8-9,14,17,21,27,30H,6-7,10-11H2,1H3,(H,28,29)(H3,25,26,31)/t14?,17-,21?/m0/s1
InChIKeyIDWWQFTZHBIMDJ-XZSJUEPFSA-N
MW481.38 g/mol
LogP2.69
Rot. Bonds8

About N-[(2S)-3-(carbamoylamino)-1-hydroxy-1-methoxypropan-2-yl]-2,6-dichloro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)benzamide

N-[(2S)-3-(carbamoylamino)-1-hydroxy-1-methoxypropan-2-yl]-2,6-dichloro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)benzamide (PubChem CID 157035669) has the molecular formula C22H26Cl2N4O4 and a molecular weight of 481.38 g/mol. Its IUPAC name is N-[(2S)-3-(carbamoylamino)-1-hydroxy-1-methoxypropan-2-yl]-2,6-dichloro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)benzamide.

Molecular Properties

Compound NameN-[(2S)-3-(carbamoylamino)-1-hydroxy-1-methoxypropan-2-yl]-2,6-dichloro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)benzamide
PubChem CID157035669
Molecular FormulaC22H26Cl2N4O4
Molecular Weight481.38 g/mol
Exact Mass480.13
IUPAC NameN-[(2S)-3-(carbamoylamino)-1-hydroxy-1-methoxypropan-2-yl]-2,6-dichloro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)benzamide
SMILESCOC(O)[C@H](CNC(N)=O)NC(=O)c1c(Cl)ccc(NC2CCc3ccccc3C2)c1Cl
InChIInChI=1S/C22H26Cl2N4O4/c1-32-21(30)17(11-26-22(25)31)28-20(29)18-15(23)8-9-16(19(18)24)27-14-7-6-12-4-2-3-5-13(12)10-14/h2-5,8-9,14,17,21,27,30H,6-7,10-11H2,1H3,(H,28,29)(H3,25,26,31)/t14?,17-,21?/m0/s1
InChIKeyIDWWQFTZHBIMDJ-XZSJUEPFSA-N
XLogP2.69
TPSA125.71 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.38
LogP ≤ 52.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-3-(carbamoylamino)-2-[[2,6-dichloro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)benzoyl]amino]propanoate
CID 166818124
[4-[[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]phenyl]urea
CID 93294306
2-methyl-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propanamide
CID 62305780
N-(3-chloro-2-methylphenyl)-1,2,3,4-tetrahydronaphthalen-2-amine
CID 43758617
(2R)-N-(2-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-2-amine
CID 31196228
2-amino-3-methoxy-N-(1,2,3,4-tetrahydronaphthalen-2-yl)propanamide
CID 81089612
N-(2,4-dimethoxyphenyl)-1,2,3,4-tetrahydronaphthalen-2-amine
CID 2846354
methyl 3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)benzoate
CID 43774418
(2S)-2-amino-3-[[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoylamino]propanoic acid
CID 166506978
methyl 2-[3-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]phenyl]acetate
CID 94014303
N-(3-methoxypropyl)-2-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propanamide
CID 60719611
2-chloro-N-(1,2,3,4-tetrahydronaphthalen-2-yl)acetamide
CID 11775776

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(carbamoylamino)-1-hydroxy-1-methoxypropan-2-yl]-2,6-dichloro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)benzamide?
The IUPAC name of N-[(2S)-3-(carbamoylamino)-1-hydroxy-1-methoxypropan-2-yl]-2,6-dichloro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)benzamide (CID 157035669) is N-[(2S)-3-(carbamoylamino)-1-hydroxy-1-methoxypropan-2-yl]-2,6-dichloro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)benzamide.
What is the SMILES notation for N-[(2S)-3-(carbamoylamino)-1-hydroxy-1-methoxypropan-2-yl]-2,6-dichloro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)benzamide?
The canonical SMILES for N-[(2S)-3-(carbamoylamino)-1-hydroxy-1-methoxypropan-2-yl]-2,6-dichloro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)benzamide is COC(O)[C@H](CNC(N)=O)NC(=O)c1c(Cl)ccc(NC2CCc3ccccc3C2)c1Cl.
What is the InChIKey of N-[(2S)-3-(carbamoylamino)-1-hydroxy-1-methoxypropan-2-yl]-2,6-dichloro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)benzamide?
The InChIKey is IDWWQFTZHBIMDJ-XZSJUEPFSA-N. The full InChI is InChI=1S/C22H26Cl2N4O4/c1-32-21(30)17(11-26-22(25)31)28-20(29)18-15(23)8-9-16(19(18)24)27-14-7-6-12-4-2-3-5-13(12)10-14/h2-5,8-9,14,17,21,27,30H,6-7,10-11H2,1H3,(H,28,29)(H3,25,26,31)/t14?,17-,21?/m0/s1.
What are the key properties of N-[(2S)-3-(carbamoylamino)-1-hydroxy-1-methoxypropan-2-yl]-2,6-dichloro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)benzamide?
N-[(2S)-3-(carbamoylamino)-1-hydroxy-1-methoxypropan-2-yl]-2,6-dichloro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)benzamide has a molecular weight of 481.38 g/mol, XLogP of 2.69, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(carbamoylamino)-1-hydroxy-1-methoxypropan-2-yl]-2,6-dichloro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)benzamide is sourced from PubChem (CID 157035669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).