(3S)-3-[[(2S)-2-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-oxo-4-piperidin-1-ylbutanoic acid

C37H48N4O7 — CID 169055637

IUPAC(3S)-3-[[(2S)-2-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-oxo-4-piperidin-1-ylbutanoic acid
SMILESCC(C)[C@@H](C(=O)N(C)[C@@H](CC(=O)O)C(=O)N1CCCCC1)N(C)C(=O)C1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCCC1
InChIInChI=1S/C37H48N4O7/c1-24(2)32(34(45)39(3)30(22-31(42)43)33(44)41-20-12-5-13-21-41)40(4)35(46)37(18-10-11-19-37)38-36(47)48-23-29-27-16-8-6-14-25(27)26-15-7-9-17-28(26)29/h6-9,14-17,24,29-30,32H,5,10-13,18-23H2,1-4H3,(H,38,47)(H,42,43)/t30-,32-/m0/s1
InChIKeySSHQSOJZCMAZSX-CDZUIXILSA-N
MW660.81 g/mol
LogP4.64
Rot. Bonds11

About (3S)-3-[[(2S)-2-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-oxo-4-piperidin-1-ylbutanoic acid

(3S)-3-[[(2S)-2-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-oxo-4-piperidin-1-ylbutanoic acid (PubChem CID 169055637) has the molecular formula C37H48N4O7 and a molecular weight of 660.81 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-oxo-4-piperidin-1-ylbutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-oxo-4-piperidin-1-ylbutanoic acid
PubChem CID169055637
Molecular FormulaC37H48N4O7
Molecular Weight660.81 g/mol
Exact Mass660.35
IUPAC Name(3S)-3-[[(2S)-2-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-oxo-4-piperidin-1-ylbutanoic acid
SMILESCC(C)[C@@H](C(=O)N(C)[C@@H](CC(=O)O)C(=O)N1CCCCC1)N(C)C(=O)C1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCCC1
InChIInChI=1S/C37H48N4O7/c1-24(2)32(34(45)39(3)30(22-31(42)43)33(44)41-20-12-5-13-21-41)40(4)35(46)37(18-10-11-19-37)38-36(47)48-23-29-27-16-8-6-14-25(27)26-15-7-9-17-28(26)29/h6-9,14-17,24,29-30,32H,5,10-13,18-23H2,1-4H3,(H,38,47)(H,42,43)/t30-,32-/m0/s1
InChIKeySSHQSOJZCMAZSX-CDZUIXILSA-N
XLogP4.64
TPSA136.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.81
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-3-[[(2S)-2-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-oxo-4-piperidin-1-ylbutanoic acid with MolForge

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Related Compounds

(3S)-3-[[(2R)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-oxo-4-piperidin-1-ylbutanoic acid
CID 169055628
(3S)-3-[[(3S)-3-[[(2S)-2-cyclopentyl-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]acetyl]-methylamino]-4-oxo-4-piperidin-1-ylbutanoyl]-methylamino]-4-oxo-4-piperidin-1-ylbutanoic acid
CID 167140523
(3S)-3-[[(3S)-3-[[(2S)-2-cyclopentyl-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]acetyl]-methylamino]-4-(dimethylamino)-4-oxobutanoyl]-methylamino]-4-oxo-4-piperidin-1-ylbutanoic acid
CID 169055645
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[methyl-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-phenylpropan-2-yl]amino]-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 175863468
3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-pyrrolidin-1-ylbutanoic acid
CID 156691470
methyl 1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 21303770
3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-oxo-4-piperidin-1-ylbutanoic acid
CID 155248442
benzyl (3R)-3-[(2S)-2-[[1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]cyclopentyl]carbamoyl]pyrrolidine-1-carbonyl]-5-phenylpentanoate;(2R)-4-oxo-2-(2-phenylethyl)-4-phenylmethoxybutanoic acid
CID 167540294
9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 171433717
tert-butyl 1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohenicosane-1-carboxylate
CID 11399449
3-[[2-cyclopentyl-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl-methylamino]acetyl]-methylamino]-4-(dimethylamino)-4-oxobutanoic acid
CID 170308702
(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-methylamino]-3-methylbutanoic acid
CID 175742842

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-oxo-4-piperidin-1-ylbutanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-oxo-4-piperidin-1-ylbutanoic acid (CID 169055637) is (3S)-3-[[(2S)-2-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-oxo-4-piperidin-1-ylbutanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-oxo-4-piperidin-1-ylbutanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-oxo-4-piperidin-1-ylbutanoic acid is CC(C)[C@@H](C(=O)N(C)[C@@H](CC(=O)O)C(=O)N1CCCCC1)N(C)C(=O)C1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCCC1.
What is the InChIKey of (3S)-3-[[(2S)-2-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-oxo-4-piperidin-1-ylbutanoic acid?
The InChIKey is SSHQSOJZCMAZSX-CDZUIXILSA-N. The full InChI is InChI=1S/C37H48N4O7/c1-24(2)32(34(45)39(3)30(22-31(42)43)33(44)41-20-12-5-13-21-41)40(4)35(46)37(18-10-11-19-37)38-36(47)48-23-29-27-16-8-6-14-25(27)26-15-7-9-17-28(26)29/h6-9,14-17,24,29-30,32H,5,10-13,18-23H2,1-4H3,(H,38,47)(H,42,43)/t30-,32-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-oxo-4-piperidin-1-ylbutanoic acid?
(3S)-3-[[(2S)-2-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-oxo-4-piperidin-1-ylbutanoic acid has a molecular weight of 660.81 g/mol, XLogP of 4.64, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-oxo-4-piperidin-1-ylbutanoic acid is sourced from PubChem (CID 169055637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).