2-[4-[3-[[(2S)-3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]phenyl]triazol-1-yl]acetic acid

C34H35N5O5 — CID 127044683

IUPAC2-[4-[3-[[(2S)-3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]phenyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(-c2cccc(NC(=O)[C@H](CC3CCCCC3)NC(=O)OCC3c4ccccc4-c4ccccc43)c2)nn1
InChIInChI=1S/C34H35N5O5/c40-32(41)20-39-19-31(37-38-39)23-11-8-12-24(18-23)35-33(42)30(17-22-9-2-1-3-10-22)36-34(43)44-21-29-27-15-6-4-13-25(27)26-14-5-7-16-28(26)29/h4-8,11-16,18-19,22,29-30H,1-3,9-10,17,20-21H2,(H,35,42)(H,36,43)(H,40,41)/t30-/m0/s1
InChIKeyRTCPXGYTFZSOAJ-PMERELPUSA-N
MW593.68 g/mol
LogP5.85
Rot. Bonds10

About 2-[4-[3-[[(2S)-3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]phenyl]triazol-1-yl]acetic acid

2-[4-[3-[[(2S)-3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]phenyl]triazol-1-yl]acetic acid (PubChem CID 127044683) has the molecular formula C34H35N5O5 and a molecular weight of 593.68 g/mol. Its IUPAC name is 2-[4-[3-[[(2S)-3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]phenyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[[(2S)-3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]phenyl]triazol-1-yl]acetic acid
PubChem CID127044683
Molecular FormulaC34H35N5O5
Molecular Weight593.68 g/mol
Exact Mass593.26
IUPAC Name2-[4-[3-[[(2S)-3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]phenyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(-c2cccc(NC(=O)[C@H](CC3CCCCC3)NC(=O)OCC3c4ccccc4-c4ccccc43)c2)nn1
InChIInChI=1S/C34H35N5O5/c40-32(41)20-39-19-31(37-38-39)23-11-8-12-24(18-23)35-33(42)30(17-22-9-2-1-3-10-22)36-34(43)44-21-29-27-15-6-4-13-25(27)26-14-5-7-16-28(26)29/h4-8,11-16,18-19,22,29-30H,1-3,9-10,17,20-21H2,(H,35,42)(H,36,43)(H,40,41)/t30-/m0/s1
InChIKeyRTCPXGYTFZSOAJ-PMERELPUSA-N
XLogP5.85
TPSA135.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.68
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[[(2S)-3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]phenyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[3-[[(2S)-3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]phenyl]triazol-1-yl]acetic acid (CID 127044683) is 2-[4-[3-[[(2S)-3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]phenyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-[[(2S)-3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]phenyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[3-[[(2S)-3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]phenyl]triazol-1-yl]acetic acid is O=C(O)Cn1cc(-c2cccc(NC(=O)[C@H](CC3CCCCC3)NC(=O)OCC3c4ccccc4-c4ccccc43)c2)nn1.
What is the InChIKey of 2-[4-[3-[[(2S)-3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]phenyl]triazol-1-yl]acetic acid?
The InChIKey is RTCPXGYTFZSOAJ-PMERELPUSA-N. The full InChI is InChI=1S/C34H35N5O5/c40-32(41)20-39-19-31(37-38-39)23-11-8-12-24(18-23)35-33(42)30(17-22-9-2-1-3-10-22)36-34(43)44-21-29-27-15-6-4-13-25(27)26-14-5-7-16-28(26)29/h4-8,11-16,18-19,22,29-30H,1-3,9-10,17,20-21H2,(H,35,42)(H,36,43)(H,40,41)/t30-/m0/s1.
What are the key properties of 2-[4-[3-[[(2S)-3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]phenyl]triazol-1-yl]acetic acid?
2-[4-[3-[[(2S)-3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]phenyl]triazol-1-yl]acetic acid has a molecular weight of 593.68 g/mol, XLogP of 5.85, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[[(2S)-3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]phenyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 127044683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).