3-[[(2S)-2-cyclopentyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]-ethylamino]-4-morpholin-4-yl-4-oxobutanoic acid

C33H41N3O7 — CID 167170103

IUPAC3-[[(2S)-2-cyclopentyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]-ethylamino]-4-morpholin-4-yl-4-oxobutanoic acid
SMILESCCN(C(=O)[C@H](C1CCCC1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21)C(CC(=O)O)C(=O)N1CCOCC1
InChIInChI=1S/C33H41N3O7/c1-3-36(28(20-29(37)38)31(39)35-16-18-42-19-17-35)32(40)30(22-10-4-5-11-22)34(2)33(41)43-21-27-25-14-8-6-12-23(25)24-13-7-9-15-26(24)27/h6-9,12-15,22,27-28,30H,3-5,10-11,16-21H2,1-2H3,(H,37,38)/t28?,30-/m0/s1
InChIKeyXJPCKDVMWSHSSB-TXDWVUBVSA-N
MW591.71 g/mol
LogP3.98
Rot. Bonds10

About 3-[[(2S)-2-cyclopentyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]-ethylamino]-4-morpholin-4-yl-4-oxobutanoic acid

3-[[(2S)-2-cyclopentyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]-ethylamino]-4-morpholin-4-yl-4-oxobutanoic acid (PubChem CID 167170103) has the molecular formula C33H41N3O7 and a molecular weight of 591.71 g/mol. Its IUPAC name is 3-[[(2S)-2-cyclopentyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]-ethylamino]-4-morpholin-4-yl-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[[(2S)-2-cyclopentyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]-ethylamino]-4-morpholin-4-yl-4-oxobutanoic acid
PubChem CID167170103
Molecular FormulaC33H41N3O7
Molecular Weight591.71 g/mol
Exact Mass591.29
IUPAC Name3-[[(2S)-2-cyclopentyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]-ethylamino]-4-morpholin-4-yl-4-oxobutanoic acid
SMILESCCN(C(=O)[C@H](C1CCCC1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21)C(CC(=O)O)C(=O)N1CCOCC1
InChIInChI=1S/C33H41N3O7/c1-3-36(28(20-29(37)38)31(39)35-16-18-42-19-17-35)32(40)30(22-10-4-5-11-22)34(2)33(41)43-21-27-25-14-8-6-12-23(25)24-13-7-9-15-26(24)27/h6-9,12-15,22,27-28,30H,3-5,10-11,16-21H2,1-2H3,(H,37,38)/t28?,30-/m0/s1
InChIKeyXJPCKDVMWSHSSB-TXDWVUBVSA-N
XLogP3.98
TPSA116.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.71
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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
2-cyclopentyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetic acid
CID 22259969
tert-butyl (3S)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-morpholin-4-yl-4-oxobutanoate
CID 162703977
2-cycloheptyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetic acid
CID 103695913
4-(dimethylamino)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoic acid
CID 151522504
(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
prop-2-enyl (3S)-3-[[2-cyclopentyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]-methylamino]-4-(dimethylamino)-4-oxobutanoate
CID 167140391
3-[[2-cyclopentyl-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl-methylamino]acetyl]-methylamino]-4-(dimethylamino)-4-oxobutanoic acid
CID 170308702
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-morpholin-4-ylbutanoic acid
CID 146471451
3-cyclopentyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid
CID 155894800
(3S)-4-(dimethylamino)-3-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylpentanoyl]-methylamino]-4-oxobutanoic acid
CID 167140710

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-cyclopentyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]-ethylamino]-4-morpholin-4-yl-4-oxobutanoic acid?
The IUPAC name of 3-[[(2S)-2-cyclopentyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]-ethylamino]-4-morpholin-4-yl-4-oxobutanoic acid (CID 167170103) is 3-[[(2S)-2-cyclopentyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]-ethylamino]-4-morpholin-4-yl-4-oxobutanoic acid.
What is the SMILES notation for 3-[[(2S)-2-cyclopentyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]-ethylamino]-4-morpholin-4-yl-4-oxobutanoic acid?
The canonical SMILES for 3-[[(2S)-2-cyclopentyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]-ethylamino]-4-morpholin-4-yl-4-oxobutanoic acid is CCN(C(=O)[C@H](C1CCCC1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21)C(CC(=O)O)C(=O)N1CCOCC1.
What is the InChIKey of 3-[[(2S)-2-cyclopentyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]-ethylamino]-4-morpholin-4-yl-4-oxobutanoic acid?
The InChIKey is XJPCKDVMWSHSSB-TXDWVUBVSA-N. The full InChI is InChI=1S/C33H41N3O7/c1-3-36(28(20-29(37)38)31(39)35-16-18-42-19-17-35)32(40)30(22-10-4-5-11-22)34(2)33(41)43-21-27-25-14-8-6-12-23(25)24-13-7-9-15-26(24)27/h6-9,12-15,22,27-28,30H,3-5,10-11,16-21H2,1-2H3,(H,37,38)/t28?,30-/m0/s1.
What are the key properties of 3-[[(2S)-2-cyclopentyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]-ethylamino]-4-morpholin-4-yl-4-oxobutanoic acid?
3-[[(2S)-2-cyclopentyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]-ethylamino]-4-morpholin-4-yl-4-oxobutanoic acid has a molecular weight of 591.71 g/mol, XLogP of 3.98, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-cyclopentyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]-ethylamino]-4-morpholin-4-yl-4-oxobutanoic acid is sourced from PubChem (CID 167170103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).