(E,5S)-5-[[(2S)-2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-3,6-dimethylhept-3-enoic acid

C25H37N3O4 — CID 59671887

IUPAC(E,5S)-5-[[(2S)-2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-3,6-dimethylhept-3-enoic acid
SMILESC/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H]1Cc2ccccc2N1)C(C)(C)C)CC(=O)O
InChIInChI=1S/C25H37N3O4/c1-15(2)20(12-16(3)13-21(29)30)28(7)24(32)22(25(4,5)6)27-23(31)19-14-17-10-8-9-11-18(17)26-19/h8-12,15,19-20,22,26H,13-14H2,1-7H3,(H,27,31)(H,29,30)/b16-12+/t19-,20+,22+/m0/s1
InChIKeyRBGRGCSOARVQNG-QSLMFNITSA-N
MW443.59 g/mol
LogP3.46
Rot. Bonds8

About (E,5S)-5-[[(2S)-2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-3,6-dimethylhept-3-enoic acid

(E,5S)-5-[[(2S)-2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-3,6-dimethylhept-3-enoic acid (PubChem CID 59671887) has the molecular formula C25H37N3O4 and a molecular weight of 443.59 g/mol. Its IUPAC name is (E,5S)-5-[[(2S)-2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-3,6-dimethylhept-3-enoic acid.

Molecular Properties

Compound Name(E,5S)-5-[[(2S)-2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-3,6-dimethylhept-3-enoic acid
PubChem CID59671887
Molecular FormulaC25H37N3O4
Molecular Weight443.59 g/mol
Exact Mass443.28
IUPAC Name(E,5S)-5-[[(2S)-2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-3,6-dimethylhept-3-enoic acid
SMILESC/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H]1Cc2ccccc2N1)C(C)(C)C)CC(=O)O
InChIInChI=1S/C25H37N3O4/c1-15(2)20(12-16(3)13-21(29)30)28(7)24(32)22(25(4,5)6)27-23(31)19-14-17-10-8-9-11-18(17)26-19/h8-12,15,19-20,22,26H,13-14H2,1-7H3,(H,27,31)(H,29,30)/b16-12+/t19-,20+,22+/m0/s1
InChIKeyRBGRGCSOARVQNG-QSLMFNITSA-N
XLogP3.46
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E,5S)-5-[[(2S)-2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-3,6-dimethylhept-3-enoic acid with MolForge

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Related Compounds

ethyl (E,4S)-4-[[2-(2,3-dihydro-1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 142813710
(2R)-2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]propanoic acid
CID 54991181
(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R,4S)-1-methyl-4-phenylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 59234462
(E)-4-[[(2S)-2-(cyclohexanecarbonylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 143023455
(4S)-4-[[(2S)-2-(cyclohexanecarbonylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 90823572
(2S)-N-[(1S)-1-cyclopentylethyl]-2,3-dihydro-1H-indole-2-carboxamide
CID 81390006
(2S)-N-but-3-en-2-yl-2,3-dihydro-1H-indole-2-carboxamide
CID 104864663
(2S)-N-pent-4-en-2-yl-2,3-dihydro-1H-indole-2-carboxamide
CID 113466545
(2S)-N-(1-hydroxy-4-methylpentan-3-yl)-2,3-dihydro-1H-indole-2-carboxamide
CID 106349732
(2S)-N-[(1S)-1-cyclohexylethyl]-2,3-dihydro-1H-indole-2-carboxamide
CID 81385786
(2S)-N-(3-ethylpentan-2-yl)-2,3-dihydro-1H-indole-2-carboxamide
CID 63843181
(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S,4R)-3,5,5-trimethyl-2-phenyl-1,3-thiazolidine-4-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 90928807

Frequently Asked Questions

What is the IUPAC name of (E,5S)-5-[[(2S)-2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-3,6-dimethylhept-3-enoic acid?
The IUPAC name of (E,5S)-5-[[(2S)-2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-3,6-dimethylhept-3-enoic acid (CID 59671887) is (E,5S)-5-[[(2S)-2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-3,6-dimethylhept-3-enoic acid.
What is the SMILES notation for (E,5S)-5-[[(2S)-2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-3,6-dimethylhept-3-enoic acid?
The canonical SMILES for (E,5S)-5-[[(2S)-2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-3,6-dimethylhept-3-enoic acid is C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H]1Cc2ccccc2N1)C(C)(C)C)CC(=O)O.
What is the InChIKey of (E,5S)-5-[[(2S)-2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-3,6-dimethylhept-3-enoic acid?
The InChIKey is RBGRGCSOARVQNG-QSLMFNITSA-N. The full InChI is InChI=1S/C25H37N3O4/c1-15(2)20(12-16(3)13-21(29)30)28(7)24(32)22(25(4,5)6)27-23(31)19-14-17-10-8-9-11-18(17)26-19/h8-12,15,19-20,22,26H,13-14H2,1-7H3,(H,27,31)(H,29,30)/b16-12+/t19-,20+,22+/m0/s1.
What are the key properties of (E,5S)-5-[[(2S)-2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-3,6-dimethylhept-3-enoic acid?
(E,5S)-5-[[(2S)-2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-3,6-dimethylhept-3-enoic acid has a molecular weight of 443.59 g/mol, XLogP of 3.46, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5S)-5-[[(2S)-2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-3,6-dimethylhept-3-enoic acid is sourced from PubChem (CID 59671887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).