[(2S)-1-[[(1S)-2-[(2S,4S)-4-amino-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid

C28H41N5O5 — CID 122641788

IUPAC[(2S)-1-[[(1S)-2-[(2S,4S)-4-amino-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid
SMILESC[C@@H](C(=O)N[C@H](C(=O)N1C[C@@H](N)C[C@H]1C(=O)NC1CCCc2ccccc21)C1CCCCC1)N(C)C(=O)O
InChIInChI=1S/C28H41N5O5/c1-17(32(2)28(37)38)25(34)31-24(19-10-4-3-5-11-19)27(36)33-16-20(29)15-23(33)26(35)30-22-14-8-12-18-9-6-7-13-21(18)22/h6-7,9,13,17,19-20,22-24H,3-5,8,10-12,14-16,29H2,1-2H3,(H,30,35)(H,31,34)(H,37,38)/t17-,20-,22?,23-,24-/m0/s1
InChIKeyHYVJXEWXSZFTAT-LJYSEPEDSA-N
MW527.67 g/mol
LogP2.17
Rot. Bonds7

About [(2S)-1-[[(1S)-2-[(2S,4S)-4-amino-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid

[(2S)-1-[[(1S)-2-[(2S,4S)-4-amino-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid (PubChem CID 122641788) has the molecular formula C28H41N5O5 and a molecular weight of 527.67 g/mol. Its IUPAC name is [(2S)-1-[[(1S)-2-[(2S,4S)-4-amino-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[(2S)-1-[[(1S)-2-[(2S,4S)-4-amino-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid
PubChem CID122641788
Molecular FormulaC28H41N5O5
Molecular Weight527.67 g/mol
Exact Mass527.31
IUPAC Name[(2S)-1-[[(1S)-2-[(2S,4S)-4-amino-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid
SMILESC[C@@H](C(=O)N[C@H](C(=O)N1C[C@@H](N)C[C@H]1C(=O)NC1CCCc2ccccc21)C1CCCCC1)N(C)C(=O)O
InChIInChI=1S/C28H41N5O5/c1-17(32(2)28(37)38)25(34)31-24(19-10-4-3-5-11-19)27(36)33-16-20(29)15-23(33)26(35)30-22-14-8-12-18-9-6-7-13-21(18)22/h6-7,9,13,17,19-20,22-24H,3-5,8,10-12,14-16,29H2,1-2H3,(H,30,35)(H,31,34)(H,37,38)/t17-,20-,22?,23-,24-/m0/s1
InChIKeyHYVJXEWXSZFTAT-LJYSEPEDSA-N
XLogP2.17
TPSA145.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.67
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-[[(1S)-2-[(2S,4S)-4-amino-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid with MolForge

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Related Compounds

[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid
CID 174206939
(2S,4S)-4-amino-1-[(2S)-2-[[(2S)-2-(dimethylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 70988087
tert-butyl N-[(2S)-1-[[1-[(4S)-4-amino-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 126725333
[1-[[1-cyclohexyl-2-[(2S,4R)-4-hydroxy-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl] N-methylcarbamate
CID 134279497
(2S,4S)-4-[benzyl(formyl)amino]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 53234552
(2S,4S)-4-amino-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;dihydrochloride
CID 162099724
4-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]benzoic acid
CID 123471402
(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[2-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]cyclohexyl]-2-oxoethyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 58264189
(2S)-1-[2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 134509592
5-amino-3-N-[(3S)-1-[(2R)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2R)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;dihydrochloride
CID 53232484
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;hydrochloride
CID 131858992
4-N-[(3S,5S)-1-[(2S)-2-(cyclohexen-1-yl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
CID 143889066

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1S)-2-[(2S,4S)-4-amino-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid?
The IUPAC name of [(2S)-1-[[(1S)-2-[(2S,4S)-4-amino-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid (CID 122641788) is [(2S)-1-[[(1S)-2-[(2S,4S)-4-amino-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid.
What is the SMILES notation for [(2S)-1-[[(1S)-2-[(2S,4S)-4-amino-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid?
The canonical SMILES for [(2S)-1-[[(1S)-2-[(2S,4S)-4-amino-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid is C[C@@H](C(=O)N[C@H](C(=O)N1C[C@@H](N)C[C@H]1C(=O)NC1CCCc2ccccc21)C1CCCCC1)N(C)C(=O)O.
What is the InChIKey of [(2S)-1-[[(1S)-2-[(2S,4S)-4-amino-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid?
The InChIKey is HYVJXEWXSZFTAT-LJYSEPEDSA-N. The full InChI is InChI=1S/C28H41N5O5/c1-17(32(2)28(37)38)25(34)31-24(19-10-4-3-5-11-19)27(36)33-16-20(29)15-23(33)26(35)30-22-14-8-12-18-9-6-7-13-21(18)22/h6-7,9,13,17,19-20,22-24H,3-5,8,10-12,14-16,29H2,1-2H3,(H,30,35)(H,31,34)(H,37,38)/t17-,20-,22?,23-,24-/m0/s1.
What are the key properties of [(2S)-1-[[(1S)-2-[(2S,4S)-4-amino-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid?
[(2S)-1-[[(1S)-2-[(2S,4S)-4-amino-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid has a molecular weight of 527.67 g/mol, XLogP of 2.17, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(1S)-2-[(2S,4S)-4-amino-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 122641788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).