4-[[[[(2S)-1-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutylidene]amino]carbamoylamino]methyl]cyclohexane-1-carboxylic acid

C32H41N5O7 — CID 123946320

IUPAC4-[[[[(2S)-1-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutylidene]amino]carbamoylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(N)=NNC(=O)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C32H41N5O7/c1-32(2,3)44-27(38)16-26(28(33)36-37-30(41)34-17-19-12-14-20(15-13-19)29(39)40)35-31(42)43-18-25-23-10-6-4-8-21(23)22-9-5-7-11-24(22)25/h4-11,19-20,25-26H,12-18H2,1-3H3,(H2,33,36)(H,35,42)(H,39,40)(H2,34,37,41)/t19?,20?,26-/m0/s1
InChIKeyXEFBWKGWNJKDMF-SALGDXJJSA-N
MW607.71 g/mol
LogP4.09
Rot. Bonds10

About 4-[[[[(2S)-1-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutylidene]amino]carbamoylamino]methyl]cyclohexane-1-carboxylic acid

4-[[[[(2S)-1-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutylidene]amino]carbamoylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 123946320) has the molecular formula C32H41N5O7 and a molecular weight of 607.71 g/mol. Its IUPAC name is 4-[[[[(2S)-1-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutylidene]amino]carbamoylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[[(2S)-1-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutylidene]amino]carbamoylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID123946320
Molecular FormulaC32H41N5O7
Molecular Weight607.71 g/mol
Exact Mass607.30
IUPAC Name4-[[[[(2S)-1-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutylidene]amino]carbamoylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(N)=NNC(=O)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C32H41N5O7/c1-32(2,3)44-27(38)16-26(28(33)36-37-30(41)34-17-19-12-14-20(15-13-19)29(39)40)35-31(42)43-18-25-23-10-6-4-8-21(23)22-9-5-7-11-24(22)25/h4-11,19-20,25-26H,12-18H2,1-3H3,(H2,33,36)(H,35,42)(H,39,40)(H2,34,37,41)/t19?,20?,26-/m0/s1
InChIKeyXEFBWKGWNJKDMF-SALGDXJJSA-N
XLogP4.09
TPSA181.44 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.71
LogP ≤ 54.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[[[[(2S)-1-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutylidene]amino]carbamoylamino]methyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 7018816
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoate
CID 7009545
4-[[[(E)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butylideneamino]carbamoylamino]methyl]cyclohexane-1-carboxylic acid
CID 22955030
tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxohexanoate
CID 72802897
(3S,4E)-4-[(4-carboxycyclohexyl)methylcarbamoylhydrazinylidene]-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 59947471
1-O-[(E)-1-aminoethylideneamino] 4-O-tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate
CID 11733336
1-O-[(E)-(1-amino-2,2-dimethylpropylidene)amino] 4-O-tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate
CID 10907352
tert-butyl (3S)-3-[[(3S)-3-[[(3S)-3-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(prop-2-ynylamino)butanoyl]amino]-4-oxo-4-(prop-2-ynylamino)butanoyl]amino]-4-oxo-4-(prop-2-ynylamino)butanoyl]amino]-4-oxo-4-(prop-2-ynylamino)butanoate
CID 46845929
tert-butyl (3S)-3-[[(3S)-3-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(prop-2-ynylamino)butanoyl]amino]-4-oxo-4-(prop-2-ynylamino)butanoyl]amino]-4-oxo-4-(prop-2-ynylamino)butanoate
CID 46845928
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]propanoic acid
CID 155821822
(2S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 16664841
tert-butyl 4-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 126589549

Frequently Asked Questions

What is the IUPAC name of 4-[[[[(2S)-1-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutylidene]amino]carbamoylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[[(2S)-1-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutylidene]amino]carbamoylamino]methyl]cyclohexane-1-carboxylic acid (CID 123946320) is 4-[[[[(2S)-1-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutylidene]amino]carbamoylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[[(2S)-1-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutylidene]amino]carbamoylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[[(2S)-1-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutylidene]amino]carbamoylamino]methyl]cyclohexane-1-carboxylic acid is CC(C)(C)OC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(N)=NNC(=O)NCC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[[[(2S)-1-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutylidene]amino]carbamoylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is XEFBWKGWNJKDMF-SALGDXJJSA-N. The full InChI is InChI=1S/C32H41N5O7/c1-32(2,3)44-27(38)16-26(28(33)36-37-30(41)34-17-19-12-14-20(15-13-19)29(39)40)35-31(42)43-18-25-23-10-6-4-8-21(23)22-9-5-7-11-24(22)25/h4-11,19-20,25-26H,12-18H2,1-3H3,(H2,33,36)(H,35,42)(H,39,40)(H2,34,37,41)/t19?,20?,26-/m0/s1.
What are the key properties of 4-[[[[(2S)-1-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutylidene]amino]carbamoylamino]methyl]cyclohexane-1-carboxylic acid?
4-[[[[(2S)-1-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutylidene]amino]carbamoylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 607.71 g/mol, XLogP of 4.09, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[[(2S)-1-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutylidene]amino]carbamoylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 123946320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).