(3S)-3-[[(2R)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-oxo-4-piperidin-1-ylbutanoic acid

C38H52N4O7 — CID 169055628

IUPAC(3S)-3-[[(2R)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-oxo-4-piperidin-1-ylbutanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(=O)O)C(=O)N1CCCCC1
InChIInChI=1S/C38H52N4O7/c1-7-25(4)34(39-38(48)49-23-30-28-17-11-9-15-26(28)27-16-10-12-18-29(27)30)37(47)41(6)31(21-24(2)3)35(45)40(5)32(22-33(43)44)36(46)42-19-13-8-14-20-42/h9-12,15-18,24-25,30-32,34H,7-8,13-14,19-23H2,1-6H3,(H,39,48)(H,43,44)/t25-,31+,32-,34-/m0/s1
InChIKeyOYKVXZAPTZYYMW-HXJOBDATSA-N
MW676.86 g/mol
LogP5.13
Rot. Bonds14

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

(3S)-3-[[(2R)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-oxo-4-piperidin-1-ylbutanoic acid (PubChem CID 169055628) has the molecular formula C38H52N4O7 and a molecular weight of 676.86 g/mol. Its IUPAC name is (3S)-3-[[(2R)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-oxo-4-piperidin-1-ylbutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2R)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-oxo-4-piperidin-1-ylbutanoic acid
PubChem CID169055628
Molecular FormulaC38H52N4O7
Molecular Weight676.86 g/mol
Exact Mass676.38
IUPAC Name(3S)-3-[[(2R)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-oxo-4-piperidin-1-ylbutanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(=O)O)C(=O)N1CCCCC1
InChIInChI=1S/C38H52N4O7/c1-7-25(4)34(39-38(48)49-23-30-28-17-11-9-15-26(28)27-16-10-12-18-29(27)30)37(47)41(6)31(21-24(2)3)35(45)40(5)32(22-33(43)44)36(46)42-19-13-8-14-20-42/h9-12,15-18,24-25,30-32,34H,7-8,13-14,19-23H2,1-6H3,(H,39,48)(H,43,44)/t25-,31+,32-,34-/m0/s1
InChIKeyOYKVXZAPTZYYMW-HXJOBDATSA-N
XLogP5.13
TPSA136.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.86
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-3-[[(2R)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]-4-methylpentanoyl]-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-[[(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-[[(2S)-2-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-oxo-4-piperidin-1-ylbutanoic acid
CID 169055637
(3S)-4-(dimethylamino)-3-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylpentanoyl]-methylamino]-4-oxobutanoic acid
CID 167140710
(3S)-4-(dimethylamino)-3-[[(2S)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-4-oxobutanoic acid
CID 167140483
3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-pyrrolidin-1-ylbutanoic acid
CID 156691470
(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
(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-methylamino]-3-methylbutanoic acid
CID 175742842
3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-oxo-4-piperidin-1-ylbutanoic acid
CID 155248442
(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
(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoate
CID 6992511
(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanedioic acid
CID 69296136

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2R)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-oxo-4-piperidin-1-ylbutanoic acid?
The IUPAC name of (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) is (3S)-3-[[(2R)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-oxo-4-piperidin-1-ylbutanoic acid.
What is the SMILES notation for (3S)-3-[[(2R)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-oxo-4-piperidin-1-ylbutanoic acid?
The canonical SMILES for (3S)-3-[[(2R)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]-4-methylpentanoyl]-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](CC(C)C)C(=O)N(C)[C@@H](CC(=O)O)C(=O)N1CCCCC1.
What is the InChIKey of (3S)-3-[[(2R)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-oxo-4-piperidin-1-ylbutanoic acid?
The InChIKey is OYKVXZAPTZYYMW-HXJOBDATSA-N. The full InChI is InChI=1S/C38H52N4O7/c1-7-25(4)34(39-38(48)49-23-30-28-17-11-9-15-26(28)27-16-10-12-18-29(27)30)37(47)41(6)31(21-24(2)3)35(45)40(5)32(22-33(43)44)36(46)42-19-13-8-14-20-42/h9-12,15-18,24-25,30-32,34H,7-8,13-14,19-23H2,1-6H3,(H,39,48)(H,43,44)/t25-,31+,32-,34-/m0/s1.
What are the key properties of (3S)-3-[[(2R)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-oxo-4-piperidin-1-ylbutanoic acid?
(3S)-3-[[(2R)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-oxo-4-piperidin-1-ylbutanoic acid has a molecular weight of 676.86 g/mol, XLogP of 5.13, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2R)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-oxo-4-piperidin-1-ylbutanoic acid is sourced from PubChem (CID 169055628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).