2-[4-[2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopropyl]acetyl]-1,4-diazepan-1-yl]acetic acid

C27H31N3O5 — CID 165446516

IUPAC2-[4-[2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopropyl]acetyl]-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(C(=O)CC2(NC(=O)OCC3c4ccccc4-c4ccccc43)CC2)CC1
InChIInChI=1S/C27H31N3O5/c31-24(30-13-5-12-29(14-15-30)17-25(32)33)16-27(10-11-27)28-26(34)35-18-23-21-8-3-1-6-19(21)20-7-2-4-9-22(20)23/h1-4,6-9,23H,5,10-18H2,(H,28,34)(H,32,33)
InChIKeyYURFBHXKKTTZDD-UHFFFAOYSA-N
MW477.56 g/mol
LogP3.07
Rot. Bonds7

About 2-[4-[2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopropyl]acetyl]-1,4-diazepan-1-yl]acetic acid

2-[4-[2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopropyl]acetyl]-1,4-diazepan-1-yl]acetic acid (PubChem CID 165446516) has the molecular formula C27H31N3O5 and a molecular weight of 477.56 g/mol. Its IUPAC name is 2-[4-[2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopropyl]acetyl]-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopropyl]acetyl]-1,4-diazepan-1-yl]acetic acid
PubChem CID165446516
Molecular FormulaC27H31N3O5
Molecular Weight477.56 g/mol
Exact Mass477.23
IUPAC Name2-[4-[2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopropyl]acetyl]-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(C(=O)CC2(NC(=O)OCC3c4ccccc4-c4ccccc43)CC2)CC1
InChIInChI=1S/C27H31N3O5/c31-24(30-13-5-12-29(14-15-30)17-25(32)33)16-27(10-11-27)28-26(34)35-18-23-21-8-3-1-6-19(21)20-7-2-4-9-22(20)23/h1-4,6-9,23H,5,10-18H2,(H,28,34)(H,32,33)
InChIKeyYURFBHXKKTTZDD-UHFFFAOYSA-N
XLogP3.07
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopropyl]acetyl]-1,4-diazepan-1-yl]acetic acid with MolForge

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Related Compounds

2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)thian-4-yl]acetic acid
CID 17040197
2-[4-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpentanoyl]piperazin-1-yl]acetic acid
CID 165459164
trans-(1R,2S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxycyclopentane-1-carboxylic acid
CID 23397419
2-[3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]piperidin-1-yl]acetic acid
CID 165476394
3-[[2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclobutyl]acetyl]amino]cyclobutane-1-carboxylic acid
CID 165494887
2-[4,7,10-tris[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 118103272
2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 118103274
trans-(1S,2R)-2-[[[2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopropyl]acetyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 178196733
2-[1-[[1-benzyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-3-carbonyl]amino]cyclopentyl]acetic acid
CID 165458399
2-[1-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]cyclopropyl]acetic acid
CID 178196369
2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-pyrrolidin-1-ylbutanoic acid
CID 122240309
9H-fluoren-9-ylmethyl N-[3-(hydroxymethyl)oxolan-3-yl]carbamate
CID 130950344

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopropyl]acetyl]-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopropyl]acetyl]-1,4-diazepan-1-yl]acetic acid (CID 165446516) is 2-[4-[2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopropyl]acetyl]-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopropyl]acetyl]-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopropyl]acetyl]-1,4-diazepan-1-yl]acetic acid is O=C(O)CN1CCCN(C(=O)CC2(NC(=O)OCC3c4ccccc4-c4ccccc43)CC2)CC1.
What is the InChIKey of 2-[4-[2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopropyl]acetyl]-1,4-diazepan-1-yl]acetic acid?
The InChIKey is YURFBHXKKTTZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O5/c31-24(30-13-5-12-29(14-15-30)17-25(32)33)16-27(10-11-27)28-26(34)35-18-23-21-8-3-1-6-19(21)20-7-2-4-9-22(20)23/h1-4,6-9,23H,5,10-18H2,(H,28,34)(H,32,33).
What are the key properties of 2-[4-[2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopropyl]acetyl]-1,4-diazepan-1-yl]acetic acid?
2-[4-[2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopropyl]acetyl]-1,4-diazepan-1-yl]acetic acid has a molecular weight of 477.56 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopropyl]acetyl]-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 165446516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).