methyl N-[(2S)-1-[[(2S)-1-[(2S)-4-(benzenesulfonyl)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C31H41N5O7S — CID 140527325

IUPACmethyl N-[(2S)-1-[[(2S)-1-[(2S)-4-(benzenesulfonyl)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)C
InChIInChI=1S/C31H41N5O7S/c1-20(2)27(34-28(37)21(3)32-31(40)43-4)30(39)36-18-17-35(44(41,42)23-13-6-5-7-14-23)19-26(36)29(38)33-25-16-10-12-22-11-8-9-15-24(22)25/h5-9,11,13-15,20-21,25-27H,10,12,16-19H2,1-4H3,(H,32,40)(H,33,38)(H,34,37)/t21-,25+,26-,27-/m0/s1
InChIKeySKYOUSOKVFNZES-BECWTDFISA-N
MW627.76 g/mol
LogP1.97
Rot. Bonds9

About methyl N-[(2S)-1-[[(2S)-1-[(2S)-4-(benzenesulfonyl)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate

methyl N-[(2S)-1-[[(2S)-1-[(2S)-4-(benzenesulfonyl)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 140527325) has the molecular formula C31H41N5O7S and a molecular weight of 627.76 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(2S)-1-[(2S)-4-(benzenesulfonyl)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[[(2S)-1-[(2S)-4-(benzenesulfonyl)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID140527325
Molecular FormulaC31H41N5O7S
Molecular Weight627.76 g/mol
Exact Mass627.27
IUPAC Namemethyl N-[(2S)-1-[[(2S)-1-[(2S)-4-(benzenesulfonyl)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)C
InChIInChI=1S/C31H41N5O7S/c1-20(2)27(34-28(37)21(3)32-31(40)43-4)30(39)36-18-17-35(44(41,42)23-13-6-5-7-14-23)19-26(36)29(38)33-25-16-10-12-22-11-8-9-15-24(22)25/h5-9,11,13-15,20-21,25-27H,10,12,16-19H2,1-4H3,(H,32,40)(H,33,38)(H,34,37)/t21-,25+,26-,27-/m0/s1
InChIKeySKYOUSOKVFNZES-BECWTDFISA-N
XLogP1.97
TPSA154.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.76
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl N-[(2S)-1-[[(2S)-1-[(2S)-4-(benzenesulfonyl)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[6-[(3S)-4-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]piperazin-1-yl]sulfonylnaphthalen-2-yl]sulfonyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperazine-2-carboxamide
CID 25143949
(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(2-methylpropyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazine-2-carboxamide
CID 70975380
(4-fluorophenyl) (3S)-4-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)piperazine-1-carboxylate
CID 68798631
(2S)-4-[(3-methoxyphenyl)methyl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazine-2-carboxamide
CID 91545636
(4S)-3-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-oxazolidine-4-carboxamide
CID 11502879
(2S)-1-[(2S)-3-methyl-2-(2-methylpropanoylamino)butanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazine-2-carboxamide
CID 173139030
(3S)-1-(benzenesulfonyl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidine-3-carboxamide
CID 35763626
(2S)-1-[(2S,3S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide
CID 25241670
1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 11627167
(2S,4S)-1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-[3-[4-[3-[(3S,5S)-1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxypropanoyl]piperazin-1-yl]-3-oxopropoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 175006026
(2S)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[2-[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]oxyethoxy]butanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide
CID 70850689
(2S)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[2-[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]oxyethoxy]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 70670745

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[(2S)-1-[(2S)-4-(benzenesulfonyl)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[[(2S)-1-[(2S)-4-(benzenesulfonyl)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 140527325) is methyl N-[(2S)-1-[[(2S)-1-[(2S)-4-(benzenesulfonyl)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[[(2S)-1-[(2S)-4-(benzenesulfonyl)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[[(2S)-1-[(2S)-4-(benzenesulfonyl)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate is COC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[[(2S)-1-[(2S)-4-(benzenesulfonyl)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is SKYOUSOKVFNZES-BECWTDFISA-N. The full InChI is InChI=1S/C31H41N5O7S/c1-20(2)27(34-28(37)21(3)32-31(40)43-4)30(39)36-18-17-35(44(41,42)23-13-6-5-7-14-23)19-26(36)29(38)33-25-16-10-12-22-11-8-9-15-24(22)25/h5-9,11,13-15,20-21,25-27H,10,12,16-19H2,1-4H3,(H,32,40)(H,33,38)(H,34,37)/t21-,25+,26-,27-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[[(2S)-1-[(2S)-4-(benzenesulfonyl)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
methyl N-[(2S)-1-[[(2S)-1-[(2S)-4-(benzenesulfonyl)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 627.76 g/mol, XLogP of 1.97, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[[(2S)-1-[(2S)-4-(benzenesulfonyl)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 140527325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).