(2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[2-oxo-1-[[2-(3-propan-2-ylphenyl)phenyl]methyl]pyridine-3-carbonyl]amino]pentanoic acid

C42H51N5O7S — CID 69270291

IUPAC(2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[2-oxo-1-[[2-(3-propan-2-ylphenyl)phenyl]methyl]pyridine-3-carbonyl]amino]pentanoic acid
SMILESCc1c(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)c2cccn(Cc3ccccc3-c3cccc(C(C)C)c3)c2=O)C(=O)O)c(C)c2c1OC(C)(C)CC2
InChIInChI=1S/C42H51N5O7S/c1-25(2)29-14-10-15-30(23-29)33-16-9-8-13-31(33)24-47-22-12-17-34(39(47)49)38(48)45-35(40(50)51)18-11-21-44-41(43)46-55(52,53)37-27(4)26(3)36-32(28(37)5)19-20-42(6,7)54-36/h8-10,12-17,22-23,25,35H,11,18-21,24H2,1-7H3,(H,45,48)(H,50,51)(H3,43,44,46)/t35-/m0/s1
InChIKeyRYHKELNDUDWUBB-DHUJRADRSA-N
MW769.97 g/mol
LogP5.97
Rot. Bonds13

About (2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[2-oxo-1-[[2-(3-propan-2-ylphenyl)phenyl]methyl]pyridine-3-carbonyl]amino]pentanoic acid

(2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[2-oxo-1-[[2-(3-propan-2-ylphenyl)phenyl]methyl]pyridine-3-carbonyl]amino]pentanoic acid (PubChem CID 69270291) has the molecular formula C42H51N5O7S and a molecular weight of 769.97 g/mol. Its IUPAC name is (2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[2-oxo-1-[[2-(3-propan-2-ylphenyl)phenyl]methyl]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-[[2-oxo-1-[[2-(3-propan-2-ylphenyl)phenyl]methyl]pyridine-3-carbonyl]amino]pentanoic acid
PubChem CID69270291
Molecular FormulaC42H51N5O7S
Molecular Weight769.97 g/mol
Exact Mass769.35
IUPAC Name(2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[2-oxo-1-[[2-(3-propan-2-ylphenyl)phenyl]methyl]pyridine-3-carbonyl]amino]pentanoic acid
SMILESCc1c(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)c2cccn(Cc3ccccc3-c3cccc(C(C)C)c3)c2=O)C(=O)O)c(C)c2c1OC(C)(C)CC2
InChIInChI=1S/C42H51N5O7S/c1-25(2)29-14-10-15-30(23-29)33-16-9-8-13-31(33)24-47-22-12-17-34(39(47)49)38(48)45-35(40(50)51)18-11-21-44-41(43)46-55(52,53)37-27(4)26(3)36-32(28(37)5)19-20-42(6,7)54-36/h8-10,12-17,22-23,25,35H,11,18-21,24H2,1-7H3,(H,45,48)(H,50,51)(H3,43,44,46)/t35-/m0/s1
InChIKeyRYHKELNDUDWUBB-DHUJRADRSA-N
XLogP5.97
TPSA182.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.97
LogP ≤ 55.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-[[2-oxo-1-[[2-(3-propan-2-ylphenyl)phenyl]methyl]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-[[2-oxo-1-[[2-(3-propan-2-ylphenyl)phenyl]methyl]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-[[2-oxo-1-[[2-(3-propan-2-ylphenyl)phenyl]methyl]pyridine-3-carbonyl]amino]pentanoic acid (CID 69270291) is (2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[2-oxo-1-[[2-(3-propan-2-ylphenyl)phenyl]methyl]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-[[2-oxo-1-[[2-(3-propan-2-ylphenyl)phenyl]methyl]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-[[2-oxo-1-[[2-(3-propan-2-ylphenyl)phenyl]methyl]pyridine-3-carbonyl]amino]pentanoic acid is Cc1c(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)c2cccn(Cc3ccccc3-c3cccc(C(C)C)c3)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-[[2-oxo-1-[[2-(3-propan-2-ylphenyl)phenyl]methyl]pyridine-3-carbonyl]amino]pentanoic acid?
The InChIKey is RYHKELNDUDWUBB-DHUJRADRSA-N. The full InChI is InChI=1S/C42H51N5O7S/c1-25(2)29-14-10-15-30(23-29)33-16-9-8-13-31(33)24-47-22-12-17-34(39(47)49)38(48)45-35(40(50)51)18-11-21-44-41(43)46-55(52,53)37-27(4)26(3)36-32(28(37)5)19-20-42(6,7)54-36/h8-10,12-17,22-23,25,35H,11,18-21,24H2,1-7H3,(H,45,48)(H,50,51)(H3,43,44,46)/t35-/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-[[2-oxo-1-[[2-(3-propan-2-ylphenyl)phenyl]methyl]pyridine-3-carbonyl]amino]pentanoic acid?
(2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[2-oxo-1-[[2-(3-propan-2-ylphenyl)phenyl]methyl]pyridine-3-carbonyl]amino]pentanoic acid has a molecular weight of 769.97 g/mol, XLogP of 5.97, 13 rotatable bonds, 4 hydrogen bond donors, and 8 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-[[2-oxo-1-[[2-(3-propan-2-ylphenyl)phenyl]methyl]pyridine-3-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 69270291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).