(2S)-2-[[(2S)-3-(5-chloro-1-benzothiophen-3-yl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]amino]-4-methylpentanoic acid

C33H33ClN2O5S — CID 139536383

IUPAC(2S)-2-[[(2S)-3-(5-chloro-1-benzothiophen-3-yl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1csc2ccc(Cl)cc12)N(C)C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C33H33ClN2O5S/c1-19(2)14-28(32(38)39)35-31(37)29(15-20-18-42-30-13-12-21(34)16-26(20)30)36(3)33(40)41-17-27-24-10-6-4-8-22(24)23-9-5-7-11-25(23)27/h4-13,16,18-19,27-29H,14-15,17H2,1-3H3,(H,35,37)(H,38,39)/t28-,29-/m0/s1
InChIKeyGYALJXZSHMOBPO-VMPREFPWSA-N
MW605.16 g/mol
LogP6.96
Rot. Bonds10

About (2S)-2-[[(2S)-3-(5-chloro-1-benzothiophen-3-yl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-3-(5-chloro-1-benzothiophen-3-yl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]amino]-4-methylpentanoic acid (PubChem CID 139536383) has the molecular formula C33H33ClN2O5S and a molecular weight of 605.16 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-(5-chloro-1-benzothiophen-3-yl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3-(5-chloro-1-benzothiophen-3-yl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]amino]-4-methylpentanoic acid
PubChem CID139536383
Molecular FormulaC33H33ClN2O5S
Molecular Weight605.16 g/mol
Exact Mass604.18
IUPAC Name(2S)-2-[[(2S)-3-(5-chloro-1-benzothiophen-3-yl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1csc2ccc(Cl)cc12)N(C)C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C33H33ClN2O5S/c1-19(2)14-28(32(38)39)35-31(37)29(15-20-18-42-30-13-12-21(34)16-26(20)30)36(3)33(40)41-17-27-24-10-6-4-8-22(24)23-9-5-7-11-25(23)27/h4-13,16,18-19,27-29H,14-15,17H2,1-3H3,(H,35,37)(H,38,39)/t28-,29-/m0/s1
InChIKeyGYALJXZSHMOBPO-VMPREFPWSA-N
XLogP6.96
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.16
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]amino]butanedioic acid
CID 175747681
(2R)-3-(5-chloro-1-benzothiophen-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 155588071
2-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetic acid
CID 103664385
(2S)-3-(4-chlorophenoxy)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid
CID 146562456
(3S)-4-(dimethylamino)-3-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylpentanoyl]-methylamino]-4-oxobutanoic acid
CID 167140710
(2S)-4-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoic acid
CID 122173727
(2S)-3-cyclopropyloxy-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid
CID 156691049
3-(5-chloro-3-pyridinyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid
CID 155695585
(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 22943221
4-(dimethylamino)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoic acid
CID 151522504
(2R)-2-[[(2R,3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid
CID 138911357
(2S)-2-[[2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoic acid
CID 170225875

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-(5-chloro-1-benzothiophen-3-yl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-3-(5-chloro-1-benzothiophen-3-yl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]amino]-4-methylpentanoic acid (CID 139536383) is (2S)-2-[[(2S)-3-(5-chloro-1-benzothiophen-3-yl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-3-(5-chloro-1-benzothiophen-3-yl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-3-(5-chloro-1-benzothiophen-3-yl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1csc2ccc(Cl)cc12)N(C)C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-3-(5-chloro-1-benzothiophen-3-yl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]amino]-4-methylpentanoic acid?
The InChIKey is GYALJXZSHMOBPO-VMPREFPWSA-N. The full InChI is InChI=1S/C33H33ClN2O5S/c1-19(2)14-28(32(38)39)35-31(37)29(15-20-18-42-30-13-12-21(34)16-26(20)30)36(3)33(40)41-17-27-24-10-6-4-8-22(24)23-9-5-7-11-25(23)27/h4-13,16,18-19,27-29H,14-15,17H2,1-3H3,(H,35,37)(H,38,39)/t28-,29-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-3-(5-chloro-1-benzothiophen-3-yl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2S)-3-(5-chloro-1-benzothiophen-3-yl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]amino]-4-methylpentanoic acid has a molecular weight of 605.16 g/mol, XLogP of 6.96, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-3-(5-chloro-1-benzothiophen-3-yl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 139536383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).