9H-fluoren-9-ylmethyl N-[2-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate

C30H30N6O4S — CID 122535266

IUPAC9H-fluoren-9-ylmethyl N-[2-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate
SMILESNC(N)=NCCC[C@H](NC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C30H30N6O4S/c31-29(32)33-15-7-13-24(27(38)28-36-23-12-5-6-14-25(23)41-28)35-26(37)16-34-30(39)40-17-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-6,8-12,14,22,24H,7,13,15-17H2,(H,34,39)(H,35,37)(H4,31,32,33)/t24-/m0/s1
InChIKeyUFMZGXIDFRLKOH-DEOSSOPVSA-N
MW570.68 g/mol
LogP3.56
Rot. Bonds11

About 9H-fluoren-9-ylmethyl N-[2-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate

9H-fluoren-9-ylmethyl N-[2-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate (PubChem CID 122535266) has the molecular formula C30H30N6O4S and a molecular weight of 570.68 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[2-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[2-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate
PubChem CID122535266
Molecular FormulaC30H30N6O4S
Molecular Weight570.68 g/mol
Exact Mass570.20
IUPAC Name9H-fluoren-9-ylmethyl N-[2-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate
SMILESNC(N)=NCCC[C@H](NC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C30H30N6O4S/c31-29(32)33-15-7-13-24(27(38)28-36-23-12-5-6-14-25(23)41-28)35-26(37)16-34-30(39)40-17-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-6,8-12,14,22,24H,7,13,15-17H2,(H,34,39)(H,35,37)(H4,31,32,33)/t24-/m0/s1
InChIKeyUFMZGXIDFRLKOH-DEOSSOPVSA-N
XLogP3.56
TPSA161.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.68
LogP ≤ 53.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[2-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[2-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate (CID 122535266) is 9H-fluoren-9-ylmethyl N-[2-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[2-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[2-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate is NC(N)=NCCC[C@H](NC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)c1nc2ccccc2s1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[2-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate?
The InChIKey is UFMZGXIDFRLKOH-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H30N6O4S/c31-29(32)33-15-7-13-24(27(38)28-36-23-12-5-6-14-25(23)41-28)35-26(37)16-34-30(39)40-17-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-6,8-12,14,22,24H,7,13,15-17H2,(H,34,39)(H,35,37)(H4,31,32,33)/t24-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[2-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate?
9H-fluoren-9-ylmethyl N-[2-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 570.68 g/mol, XLogP of 3.56, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[2-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 122535266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).