(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(3S)-2,4,4,9-tetramethyl-1,3-dihydropyrido[3,4-b]indole-3-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enethioic S-acid

C31H46N4O3S — CID 163168855

IUPAC(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(3S)-2,4,4,9-tetramethyl-1,3-dihydropyrido[3,4-b]indole-3-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enethioic S-acid
SMILESC/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1N(C)Cc2c(c3ccccc3n2C)C1(C)C)C(C)(C)C)C(=O)S
InChIInChI=1S/C31H46N4O3S/c1-18(2)22(16-19(3)29(38)39)35(11)28(37)25(30(4,5)6)32-27(36)26-31(7,8)24-20-14-12-13-15-21(20)34(10)23(24)17-33(26)9/h12-16,18,22,25-26H,17H2,1-11H3,(H,32,36)(H,38,39)/b19-16+/t22-,25-,26-/m1/s1
InChIKeyUNRDSLMUXSYSDH-CZMXCUEVSA-N
MW554.80 g/mol
LogP4.69
Rot. Bonds7

About (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(3S)-2,4,4,9-tetramethyl-1,3-dihydropyrido[3,4-b]indole-3-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enethioic S-acid

(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(3S)-2,4,4,9-tetramethyl-1,3-dihydropyrido[3,4-b]indole-3-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enethioic S-acid (PubChem CID 163168855) has the molecular formula C31H46N4O3S and a molecular weight of 554.80 g/mol. Its IUPAC name is (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(3S)-2,4,4,9-tetramethyl-1,3-dihydropyrido[3,4-b]indole-3-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enethioic S-acid.

Molecular Properties

Compound Name(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(3S)-2,4,4,9-tetramethyl-1,3-dihydropyrido[3,4-b]indole-3-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enethioic S-acid
PubChem CID163168855
Molecular FormulaC31H46N4O3S
Molecular Weight554.80 g/mol
Exact Mass554.33
IUPAC Name(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(3S)-2,4,4,9-tetramethyl-1,3-dihydropyrido[3,4-b]indole-3-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enethioic S-acid
SMILESC/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1N(C)Cc2c(c3ccccc3n2C)C1(C)C)C(C)(C)C)C(=O)S
InChIInChI=1S/C31H46N4O3S/c1-18(2)22(16-19(3)29(38)39)35(11)28(37)25(30(4,5)6)32-27(36)26-31(7,8)24-20-14-12-13-15-21(20)34(10)23(24)17-33(26)9/h12-16,18,22,25-26H,17H2,1-11H3,(H,32,36)(H,38,39)/b19-16+/t22-,25-,26-/m1/s1
InChIKeyUNRDSLMUXSYSDH-CZMXCUEVSA-N
XLogP4.69
TPSA74.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.80
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(3S)-2,4,4,9-tetramethyl-1,3-dihydropyrido[3,4-b]indole-3-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enethioic S-acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(3S)-2,4,4,9-tetramethyl-1,3-dihydropyrido[3,4-b]indole-3-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enethioic S-acid?
The IUPAC name of (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(3S)-2,4,4,9-tetramethyl-1,3-dihydropyrido[3,4-b]indole-3-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enethioic S-acid (CID 163168855) is (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(3S)-2,4,4,9-tetramethyl-1,3-dihydropyrido[3,4-b]indole-3-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enethioic S-acid.
What is the SMILES notation for (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(3S)-2,4,4,9-tetramethyl-1,3-dihydropyrido[3,4-b]indole-3-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enethioic S-acid?
The canonical SMILES for (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(3S)-2,4,4,9-tetramethyl-1,3-dihydropyrido[3,4-b]indole-3-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enethioic S-acid is C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1N(C)Cc2c(c3ccccc3n2C)C1(C)C)C(C)(C)C)C(=O)S.
What is the InChIKey of (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(3S)-2,4,4,9-tetramethyl-1,3-dihydropyrido[3,4-b]indole-3-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enethioic S-acid?
The InChIKey is UNRDSLMUXSYSDH-CZMXCUEVSA-N. The full InChI is InChI=1S/C31H46N4O3S/c1-18(2)22(16-19(3)29(38)39)35(11)28(37)25(30(4,5)6)32-27(36)26-31(7,8)24-20-14-12-13-15-21(20)34(10)23(24)17-33(26)9/h12-16,18,22,25-26H,17H2,1-11H3,(H,32,36)(H,38,39)/b19-16+/t22-,25-,26-/m1/s1.
What are the key properties of (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(3S)-2,4,4,9-tetramethyl-1,3-dihydropyrido[3,4-b]indole-3-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enethioic S-acid?
(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(3S)-2,4,4,9-tetramethyl-1,3-dihydropyrido[3,4-b]indole-3-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enethioic S-acid has a molecular weight of 554.80 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(3S)-2,4,4,9-tetramethyl-1,3-dihydropyrido[3,4-b]indole-3-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enethioic S-acid is sourced from PubChem (CID 163168855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).