2-[1-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]cyclopropyl]acetic acid

C28H32N2O5 — CID 178196369

IUPAC2-[1-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]cyclopropyl]acetic acid
SMILESO=C(O)CC1(NC(=O)[C@H]2CCCCC[C@H]2NC(=O)OCC2c3ccccc3-c3ccccc32)CC1
InChIInChI=1S/C28H32N2O5/c31-25(32)16-28(14-15-28)30-26(33)22-12-2-1-3-13-24(22)29-27(34)35-17-23-20-10-6-4-8-18(20)19-9-5-7-11-21(19)23/h4-11,22-24H,1-3,12-17H2,(H,29,34)(H,30,33)(H,31,32)/t22-,24+/m0/s1
InChIKeyLFALINBFADBUAI-LADGPHEKSA-N
MW476.57 g/mol
LogP4.60
Rot. Bonds7

About 2-[1-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]cyclopropyl]acetic acid

2-[1-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]cyclopropyl]acetic acid (PubChem CID 178196369) has the molecular formula C28H32N2O5 and a molecular weight of 476.57 g/mol. Its IUPAC name is 2-[1-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]cyclopropyl]acetic acid
PubChem CID178196369
Molecular FormulaC28H32N2O5
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC Name2-[1-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]cyclopropyl]acetic acid
SMILESO=C(O)CC1(NC(=O)[C@H]2CCCCC[C@H]2NC(=O)OCC2c3ccccc3-c3ccccc32)CC1
InChIInChI=1S/C28H32N2O5/c31-25(32)16-28(14-15-28)30-26(33)22-12-2-1-3-13-24(22)29-27(34)35-17-23-20-10-6-4-8-18(20)19-9-5-7-11-21(19)23/h4-11,22-24H,1-3,12-17H2,(H,29,34)(H,30,33)(H,31,32)/t22-,24+/m0/s1
InChIKeyLFALINBFADBUAI-LADGPHEKSA-N
XLogP4.60
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[1-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]cyclopropyl]acetic acid with MolForge

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Related Compounds

1-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]cyclopropane-1-carboxylic acid
CID 178191458
2-[1-[[(2S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)oxolane-2-carbonyl]amino]cyclopropyl]acetic acid
CID 178195834
cis-(1R,2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid;cis-(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid
CID 127239806
cis-(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid
CID 91758019
cis-(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 86295180
2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentane-1-carboxylic acid
CID 4712584
3-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]-3-methylbutanoic acid
CID 178202829
5-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]pentanoic acid
CID 178191909
cis-(1S,2R)-2-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]cyclohexane-1-carboxylic acid
CID 178191921
(2R)-2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]butanoic acid
CID 178195867
cis-(1S,2R)-2-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopropanecarbonyl]amino]cyclopentane-1-carboxylic acid
CID 178191579
3-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-2,2-difluoropropanoic acid
CID 178191914

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]cyclopropyl]acetic acid (CID 178196369) is 2-[1-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]cyclopropyl]acetic acid is O=C(O)CC1(NC(=O)[C@H]2CCCCC[C@H]2NC(=O)OCC2c3ccccc3-c3ccccc32)CC1.
What is the InChIKey of 2-[1-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]cyclopropyl]acetic acid?
The InChIKey is LFALINBFADBUAI-LADGPHEKSA-N. The full InChI is InChI=1S/C28H32N2O5/c31-25(32)16-28(14-15-28)30-26(33)22-12-2-1-3-13-24(22)29-27(34)35-17-23-20-10-6-4-8-18(20)19-9-5-7-11-21(19)23/h4-11,22-24H,1-3,12-17H2,(H,29,34)(H,30,33)(H,31,32)/t22-,24+/m0/s1.
What are the key properties of 2-[1-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]cyclopropyl]acetic acid?
2-[1-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]cyclopropyl]acetic acid has a molecular weight of 476.57 g/mol, XLogP of 4.60, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]cyclopropyl]acetic acid is sourced from PubChem (CID 178196369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).