(2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[6-(9H-fluoren-9-yl)-2-oxo-1H-pyridine-3-carbonyl]amino]pentanoic acid

C39H43N5O7S — CID 69039048

IUPAC(2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[6-(9H-fluoren-9-yl)-2-oxo-1H-pyridine-3-carbonyl]amino]pentanoic acid
SMILESCc1c(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)c2ccc(C3c4ccccc4-c4ccccc43)[nH]c2=O)C(=O)O)c(C)c2c1OC(C)(C)CC2
InChIInChI=1S/C39H43N5O7S/c1-21-22(2)34(23(3)24-18-19-39(4,5)51-33(21)24)52(49,50)44-38(40)41-20-10-15-31(37(47)48)43-36(46)29-16-17-30(42-35(29)45)32-27-13-8-6-11-25(27)26-12-7-9-14-28(26)32/h6-9,11-14,16-17,31-32H,10,15,18-20H2,1-5H3,(H,42,45)(H,43,46)(H,47,48)(H3,40,41,44)/t31-/m0/s1
InChIKeyIGAHMERVRBMLNI-HKBQPEDESA-N
MW725.87 g/mol
LogP4.82
Rot. Bonds10

About (2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[6-(9H-fluoren-9-yl)-2-oxo-1H-pyridine-3-carbonyl]amino]pentanoic acid

(2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[6-(9H-fluoren-9-yl)-2-oxo-1H-pyridine-3-carbonyl]amino]pentanoic acid (PubChem CID 69039048) has the molecular formula C39H43N5O7S and a molecular weight of 725.87 g/mol. Its IUPAC name is (2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[6-(9H-fluoren-9-yl)-2-oxo-1H-pyridine-3-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[6-(9H-fluoren-9-yl)-2-oxo-1H-pyridine-3-carbonyl]amino]pentanoic acid
PubChem CID69039048
Molecular FormulaC39H43N5O7S
Molecular Weight725.87 g/mol
Exact Mass725.29
IUPAC Name(2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[6-(9H-fluoren-9-yl)-2-oxo-1H-pyridine-3-carbonyl]amino]pentanoic acid
SMILESCc1c(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)c2ccc(C3c4ccccc4-c4ccccc43)[nH]c2=O)C(=O)O)c(C)c2c1OC(C)(C)CC2
InChIInChI=1S/C39H43N5O7S/c1-21-22(2)34(23(3)24-18-19-39(4,5)51-33(21)24)52(49,50)44-38(40)41-20-10-15-31(37(47)48)43-36(46)29-16-17-30(42-35(29)45)32-27-13-8-6-11-25(27)26-12-7-9-14-28(26)32/h6-9,11-14,16-17,31-32H,10,15,18-20H2,1-5H3,(H,42,45)(H,43,46)(H,47,48)(H3,40,41,44)/t31-/m0/s1
InChIKeyIGAHMERVRBMLNI-HKBQPEDESA-N
XLogP4.82
TPSA193.04 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500725.87
LogP ≤ 54.82
H-Bond Donors ≤ 55
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'}

Analyze (2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[6-(9H-fluoren-9-yl)-2-oxo-1H-pyridine-3-carbonyl]amino]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[6-(9H-fluoren-9-yl)-2-oxo-1H-pyridine-3-carbonyl]amino]pentanoic acid?
The IUPAC name of (2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[6-(9H-fluoren-9-yl)-2-oxo-1H-pyridine-3-carbonyl]amino]pentanoic acid (CID 69039048) is (2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[6-(9H-fluoren-9-yl)-2-oxo-1H-pyridine-3-carbonyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[6-(9H-fluoren-9-yl)-2-oxo-1H-pyridine-3-carbonyl]amino]pentanoic acid?
The canonical SMILES for (2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[6-(9H-fluoren-9-yl)-2-oxo-1H-pyridine-3-carbonyl]amino]pentanoic acid is Cc1c(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)c2ccc(C3c4ccccc4-c4ccccc43)[nH]c2=O)C(=O)O)c(C)c2c1OC(C)(C)CC2.
What is the InChIKey of (2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[6-(9H-fluoren-9-yl)-2-oxo-1H-pyridine-3-carbonyl]amino]pentanoic acid?
The InChIKey is IGAHMERVRBMLNI-HKBQPEDESA-N. The full InChI is InChI=1S/C39H43N5O7S/c1-21-22(2)34(23(3)24-18-19-39(4,5)51-33(21)24)52(49,50)44-38(40)41-20-10-15-31(37(47)48)43-36(46)29-16-17-30(42-35(29)45)32-27-13-8-6-11-25(27)26-12-7-9-14-28(26)32/h6-9,11-14,16-17,31-32H,10,15,18-20H2,1-5H3,(H,42,45)(H,43,46)(H,47,48)(H3,40,41,44)/t31-/m0/s1.
What are the key properties of (2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[6-(9H-fluoren-9-yl)-2-oxo-1H-pyridine-3-carbonyl]amino]pentanoic acid?
(2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[6-(9H-fluoren-9-yl)-2-oxo-1H-pyridine-3-carbonyl]amino]pentanoic acid has a molecular weight of 725.87 g/mol, XLogP of 4.82, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[6-(9H-fluoren-9-yl)-2-oxo-1H-pyridine-3-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 69039048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).