(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

C46H64N6O9 — CID 169055645

IUPAC(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
SMILESCC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)[C@H](C(=O)N(C)[C@@H](CC(=O)N(C)[C@@H](CC(=O)O)C(=O)N1CCCCC1)C(=O)N(C)C)C1CCCC1
InChIInChI=1S/C46H64N6O9/c1-8-29(2)40(47-46(60)61-28-35-33-22-14-12-20-31(33)32-21-13-15-23-34(32)35)44(58)51(7)41(30-18-10-11-19-30)45(59)50(6)36(42(56)48(3)4)26-38(53)49(5)37(27-39(54)55)43(57)52-24-16-9-17-25-52/h12-15,20-23,29-30,35-37,40-41H,8-11,16-19,24-28H2,1-7H3,(H,47,60)(H,54,55)/t29-,36-,37-,40-,41-/m0/s1
InChIKeyQQENIGVZWAFUTB-GYTOWIKQSA-N
MW845.05 g/mol
LogP4.58
Rot. Bonds17

About (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

(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 (PubChem CID 169055645) has the molecular formula C46H64N6O9 and a molecular weight of 845.05 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID169055645
Molecular FormulaC46H64N6O9
Molecular Weight845.05 g/mol
Exact Mass844.47
IUPAC Name(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
SMILESCC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)[C@H](C(=O)N(C)[C@@H](CC(=O)N(C)[C@@H](CC(=O)O)C(=O)N1CCCCC1)C(=O)N(C)C)C1CCCC1
InChIInChI=1S/C46H64N6O9/c1-8-29(2)40(47-46(60)61-28-35-33-22-14-12-20-31(33)32-21-13-15-23-34(32)35)44(58)51(7)41(30-18-10-11-19-30)45(59)50(6)36(42(56)48(3)4)26-38(53)49(5)37(27-39(54)55)43(57)52-24-16-9-17-25-52/h12-15,20-23,29-30,35-37,40-41H,8-11,16-19,24-28H2,1-7H3,(H,47,60)(H,54,55)/t29-,36-,37-,40-,41-/m0/s1
InChIKeyQQENIGVZWAFUTB-GYTOWIKQSA-N
XLogP4.58
TPSA177.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms61
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500845.05
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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-[[(2R)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-oxo-4-piperidin-1-ylbutanoic acid
CID 169055628
3-[[2-cyclopentyl-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl-methylamino]acetyl]-methylamino]-4-(dimethylamino)-4-oxobutanoic acid
CID 170308702
(3S)-4-(dimethylamino)-3-[[(2S)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-4-oxobutanoic acid
CID 167140483
(3S)-3-[[(2S)-2-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-oxo-4-piperidin-1-ylbutanoic acid
CID 169055637
3-[[(2S)-2-cyclopentyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]-ethylamino]-4-morpholin-4-yl-4-oxobutanoic acid
CID 167170103
3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-pyrrolidin-1-ylbutanoic acid
CID 156691470
(3S)-3-[[(2S)-2-cyclopentyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]-(2-phenylethyl)amino]-4-morpholin-4-yl-4-oxobutanoic acid
CID 170692401
(2S)-2-[[2-[[(2S)-3-cyclohexyl-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]propanoyl]azetidine-2-carbonyl]-methylamino]propanoyl]-methylamino]acetyl]amino]butanedioic acid
CID 175944741
(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
prop-2-enyl (3S)-3-[[2-cyclopentyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]-methylamino]-4-(dimethylamino)-4-oxobutanoate
CID 167140391
4-(dimethylamino)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoic acid
CID 151522504

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)[C@H](C(=O)N(C)[C@@H](CC(=O)N(C)[C@@H](CC(=O)O)C(=O)N1CCCCC1)C(=O)N(C)C)C1CCCC1.
What is the InChIKey of (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?
The InChIKey is QQENIGVZWAFUTB-GYTOWIKQSA-N. The full InChI is InChI=1S/C46H64N6O9/c1-8-29(2)40(47-46(60)61-28-35-33-22-14-12-20-31(33)32-21-13-15-23-34(32)35)44(58)51(7)41(30-18-10-11-19-30)45(59)50(6)36(42(56)48(3)4)26-38(53)49(5)37(27-39(54)55)43(57)52-24-16-9-17-25-52/h12-15,20-23,29-30,35-37,40-41H,8-11,16-19,24-28H2,1-7H3,(H,47,60)(H,54,55)/t29-,36-,37-,40-,41-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 845.05 g/mol, XLogP of 4.58, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 169055645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).