(2S)-6-[[2-[7-(dimethylamino)-2-oxochromen-4-yl]acetyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid

C34H35N3O7 — CID 138376147

IUPAC(2S)-6-[[2-[7-(dimethylamino)-2-oxochromen-4-yl]acetyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
SMILESCN(C)c1ccc2c(CC(=O)NCCCC[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)cc(=O)oc2c1
InChIInChI=1S/C34H35N3O7/c1-37(2)22-14-15-23-21(18-32(39)44-30(23)19-22)17-31(38)35-16-8-7-13-29(33(40)41)36-34(42)43-20-28-26-11-5-3-9-24(26)25-10-4-6-12-27(25)28/h3-6,9-12,14-15,18-19,28-29H,7-8,13,16-17,20H2,1-2H3,(H,35,38)(H,36,42)(H,40,41)/t29-/m0/s1
InChIKeySGUIXMIVPQTMAT-LJAQVGFWSA-N
MW597.67 g/mol
LogP4.68
Rot. Bonds12

About (2S)-6-[[2-[7-(dimethylamino)-2-oxochromen-4-yl]acetyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid

(2S)-6-[[2-[7-(dimethylamino)-2-oxochromen-4-yl]acetyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid (PubChem CID 138376147) has the molecular formula C34H35N3O7 and a molecular weight of 597.67 g/mol. Its IUPAC name is (2S)-6-[[2-[7-(dimethylamino)-2-oxochromen-4-yl]acetyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-6-[[2-[7-(dimethylamino)-2-oxochromen-4-yl]acetyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
PubChem CID138376147
Molecular FormulaC34H35N3O7
Molecular Weight597.67 g/mol
Exact Mass597.25
IUPAC Name(2S)-6-[[2-[7-(dimethylamino)-2-oxochromen-4-yl]acetyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
SMILESCN(C)c1ccc2c(CC(=O)NCCCC[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)cc(=O)oc2c1
InChIInChI=1S/C34H35N3O7/c1-37(2)22-14-15-23-21(18-32(39)44-30(23)19-22)17-31(38)35-16-8-7-13-29(33(40)41)36-34(42)43-20-28-26-11-5-3-9-24(26)25-10-4-6-12-27(25)28/h3-6,9-12,14-15,18-19,28-29H,7-8,13,16-17,20H2,1-2H3,(H,35,38)(H,36,42)(H,40,41)/t29-/m0/s1
InChIKeySGUIXMIVPQTMAT-LJAQVGFWSA-N
XLogP4.68
TPSA138.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.67
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-[[2-[7-(dimethylamino)-2-oxochromen-4-yl]acetyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid?
The IUPAC name of (2S)-6-[[2-[7-(dimethylamino)-2-oxochromen-4-yl]acetyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid (CID 138376147) is (2S)-6-[[2-[7-(dimethylamino)-2-oxochromen-4-yl]acetyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid.
What is the SMILES notation for (2S)-6-[[2-[7-(dimethylamino)-2-oxochromen-4-yl]acetyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid?
The canonical SMILES for (2S)-6-[[2-[7-(dimethylamino)-2-oxochromen-4-yl]acetyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid is CN(C)c1ccc2c(CC(=O)NCCCC[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)cc(=O)oc2c1.
What is the InChIKey of (2S)-6-[[2-[7-(dimethylamino)-2-oxochromen-4-yl]acetyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid?
The InChIKey is SGUIXMIVPQTMAT-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H35N3O7/c1-37(2)22-14-15-23-21(18-32(39)44-30(23)19-22)17-31(38)35-16-8-7-13-29(33(40)41)36-34(42)43-20-28-26-11-5-3-9-24(26)25-10-4-6-12-27(25)28/h3-6,9-12,14-15,18-19,28-29H,7-8,13,16-17,20H2,1-2H3,(H,35,38)(H,36,42)(H,40,41)/t29-/m0/s1.
What are the key properties of (2S)-6-[[2-[7-(dimethylamino)-2-oxochromen-4-yl]acetyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid?
(2S)-6-[[2-[7-(dimethylamino)-2-oxochromen-4-yl]acetyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid has a molecular weight of 597.67 g/mol, XLogP of 4.68, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[[2-[7-(dimethylamino)-2-oxochromen-4-yl]acetyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 138376147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).