trans-(1S,2R)-2-[[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]methyl]cyclopropane-1-carboxylic acid

C28H32N2O5 — CID 178195996

IUPACtrans-(1S,2R)-2-[[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(NCC1CCCCC1C(=O)NC[C@@H]1C[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H32N2O5/c31-26(29-15-18-13-24(18)27(32)33)19-8-2-1-7-17(19)14-30-28(34)35-16-25-22-11-5-3-9-20(22)21-10-4-6-12-23(21)25/h3-6,9-12,17-19,24-25H,1-2,7-8,13-16H2,(H,29,31)(H,30,34)(H,32,33)/t17?,18-,19?,24-/m0/s1
InChIKeyJJDUMJFODIOMNQ-LJIVIIIXSA-N
MW476.57 g/mol
LogP4.17
Rot. Bonds8

About trans-(1S,2R)-2-[[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]methyl]cyclopropane-1-carboxylic acid

trans-(1S,2R)-2-[[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 178195996) has the molecular formula C28H32N2O5 and a molecular weight of 476.57 g/mol. Its IUPAC name is trans-(1S,2R)-2-[[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2R)-2-[[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]methyl]cyclopropane-1-carboxylic acid
PubChem CID178195996
Molecular FormulaC28H32N2O5
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC Nametrans-(1S,2R)-2-[[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(NCC1CCCCC1C(=O)NC[C@@H]1C[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H32N2O5/c31-26(29-15-18-13-24(18)27(32)33)19-8-2-1-7-17(19)14-30-28(34)35-16-25-22-11-5-3-9-20(22)21-10-4-6-12-23(21)25/h3-6,9-12,17-19,24-25H,1-2,7-8,13-16H2,(H,29,31)(H,30,34)(H,32,33)/t17?,18-,19?,24-/m0/s1
InChIKeyJJDUMJFODIOMNQ-LJIVIIIXSA-N
XLogP4.17
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 178191792
trans-(1S,2R)-2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 178193550
trans-(1S,2R)-2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 178195541
(1S,2R,4R,5S)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4,5-dihydroxycyclohexane-1-carboxylic acid
CID 155821553
cis-(1S,3R)-3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]amino]cyclopentane-1-carboxylic acid
CID 178198337
(3S,5S)-5-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]oxolane-3-carboxylic acid
CID 178195933
4-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]amino]butanoic acid
CID 178198425
3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2,2-difluoropropanoic acid
CID 178195506
1-[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]cyclobutane-1-carboxylic acid
CID 165468000
trans-(1S,2R)-2-[[[1-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 178193712
3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2,2-dimethylpropanoic acid
CID 178196003
1-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]cyclopropane-1-carboxylic acid
CID 178195666

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-2-[[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2R)-2-[[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]methyl]cyclopropane-1-carboxylic acid (CID 178195996) is trans-(1S,2R)-2-[[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2R)-2-[[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2R)-2-[[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]methyl]cyclopropane-1-carboxylic acid is O=C(NCC1CCCCC1C(=O)NC[C@@H]1C[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of trans-(1S,2R)-2-[[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is JJDUMJFODIOMNQ-LJIVIIIXSA-N. The full InChI is InChI=1S/C28H32N2O5/c31-26(29-15-18-13-24(18)27(32)33)19-8-2-1-7-17(19)14-30-28(34)35-16-25-22-11-5-3-9-20(22)21-10-4-6-12-23(21)25/h3-6,9-12,17-19,24-25H,1-2,7-8,13-16H2,(H,29,31)(H,30,34)(H,32,33)/t17?,18-,19?,24-/m0/s1.
What are the key properties of trans-(1S,2R)-2-[[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]methyl]cyclopropane-1-carboxylic acid?
trans-(1S,2R)-2-[[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 476.57 g/mol, XLogP of 4.17, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-2-[[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 178195996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).