(5R,8S)-10-(6-carbamimidoyl-1-ethylindol-2-yl)-5,8-diethyl-4,7-diimino-3,6-dioxodecane-1-sulfinate

C25H34N5O4S- — CID 174321000

IUPAC(5R,8S)-10-(6-carbamimidoyl-1-ethylindol-2-yl)-5,8-diethyl-4,7-diimino-3,6-dioxodecane-1-sulfinate
SMILES[H]/N=C(\N)c1ccc2cc(CC[C@H](CC)/C(=N/[H])C(=O)[C@H](CC)/C(=N/[H])C(=O)CCS(=O)[O-])n(CC)c2c1
InChIInChI=1S/C25H35N5O4S/c1-4-15(22(26)24(32)19(5-2)23(27)21(31)11-12-35(33)34)9-10-18-13-16-7-8-17(25(28)29)14-20(16)30(18)6-3/h7-8,13-15,19,26-27H,4-6,9-12H2,1-3H3,(H3,28,29)(H,33,34)/p-1/b26-22-,27-23-/t15-,19+/m0/s1
InChIKeyFTVMDYPNWYTHIA-SSMXBWHXSA-M
MW500.65 g/mol
LogP3.38
Rot. Bonds15

About (5R,8S)-10-(6-carbamimidoyl-1-ethylindol-2-yl)-5,8-diethyl-4,7-diimino-3,6-dioxodecane-1-sulfinate

(5R,8S)-10-(6-carbamimidoyl-1-ethylindol-2-yl)-5,8-diethyl-4,7-diimino-3,6-dioxodecane-1-sulfinate (PubChem CID 174321000) has the molecular formula C25H34N5O4S- and a molecular weight of 500.65 g/mol. Its IUPAC name is (5R,8S)-10-(6-carbamimidoyl-1-ethylindol-2-yl)-5,8-diethyl-4,7-diimino-3,6-dioxodecane-1-sulfinate.

Molecular Properties

Compound Name(5R,8S)-10-(6-carbamimidoyl-1-ethylindol-2-yl)-5,8-diethyl-4,7-diimino-3,6-dioxodecane-1-sulfinate
PubChem CID174321000
Molecular FormulaC25H34N5O4S-
Molecular Weight500.65 g/mol
Exact Mass500.23
IUPAC Name(5R,8S)-10-(6-carbamimidoyl-1-ethylindol-2-yl)-5,8-diethyl-4,7-diimino-3,6-dioxodecane-1-sulfinate
SMILES[H]/N=C(\N)c1ccc2cc(CC[C@H](CC)/C(=N/[H])C(=O)[C@H](CC)/C(=N/[H])C(=O)CCS(=O)[O-])n(CC)c2c1
InChIInChI=1S/C25H35N5O4S/c1-4-15(22(26)24(32)19(5-2)23(27)21(31)11-12-35(33)34)9-10-18-13-16-7-8-17(25(28)29)14-20(16)30(18)6-3/h7-8,13-15,19,26-27H,4-6,9-12H2,1-3H3,(H3,28,29)(H,33,34)/p-1/b26-22-,27-23-/t15-,19+/m0/s1
InChIKeyFTVMDYPNWYTHIA-SSMXBWHXSA-M
XLogP3.38
TPSA176.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.65
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

2-[(3S)-6-cyclopentyl-3-ethyl-4-imino-5-oxohexyl]-1-ethylindole-6-carboximidamide
CID 174335282
1-ethyl-2-[2-[(2S)-pyrrolidin-2-yl]ethyl]indole-6-carboximidamide
CID 140994898
6-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-ethylhexanoic acid
CID 70107159
2-[2-[1-[1-(4-aminobutanoyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide
CID 21251201
1-ethyl-2-[2-[(2S)-1-[2-(3-hydroxyphenyl)acetyl]pyrrolidin-2-yl]ethyl]indole-6-carboximidamide
CID 70106935
2-[2-[1-(2-cyclopentyl-2-phenylacetyl)pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide
CID 21251575
ethyl 4-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidin-1-yl]-3-(cyclopropylamino)-4-oxobutanoate
CID 20640465
ethyl 2-[2-[1-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-2-carbonyl]piperidin-1-yl]acetate
CID 21251376
2-[[(1R)-2-[(2R)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidin-2-yl]-2-oxo-1-phenylethyl]amino]acetic acid
CID 70236983
3-(6-carbamimidoyl-1-ethylindol-2-yl)-2-[4-[(3R)-pyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride
CID 70075776
2-[(2R)-2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]-4-methylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetic acid
CID 70110031
ethyl 3-amino-4-[2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-oxobutanoate
CID 21251235

Frequently Asked Questions

What is the IUPAC name of (5R,8S)-10-(6-carbamimidoyl-1-ethylindol-2-yl)-5,8-diethyl-4,7-diimino-3,6-dioxodecane-1-sulfinate?
The IUPAC name of (5R,8S)-10-(6-carbamimidoyl-1-ethylindol-2-yl)-5,8-diethyl-4,7-diimino-3,6-dioxodecane-1-sulfinate (CID 174321000) is (5R,8S)-10-(6-carbamimidoyl-1-ethylindol-2-yl)-5,8-diethyl-4,7-diimino-3,6-dioxodecane-1-sulfinate.
What is the SMILES notation for (5R,8S)-10-(6-carbamimidoyl-1-ethylindol-2-yl)-5,8-diethyl-4,7-diimino-3,6-dioxodecane-1-sulfinate?
The canonical SMILES for (5R,8S)-10-(6-carbamimidoyl-1-ethylindol-2-yl)-5,8-diethyl-4,7-diimino-3,6-dioxodecane-1-sulfinate is [H]/N=C(\N)c1ccc2cc(CC[C@H](CC)/C(=N/[H])C(=O)[C@H](CC)/C(=N/[H])C(=O)CCS(=O)[O-])n(CC)c2c1.
What is the InChIKey of (5R,8S)-10-(6-carbamimidoyl-1-ethylindol-2-yl)-5,8-diethyl-4,7-diimino-3,6-dioxodecane-1-sulfinate?
The InChIKey is FTVMDYPNWYTHIA-SSMXBWHXSA-M. The full InChI is InChI=1S/C25H35N5O4S/c1-4-15(22(26)24(32)19(5-2)23(27)21(31)11-12-35(33)34)9-10-18-13-16-7-8-17(25(28)29)14-20(16)30(18)6-3/h7-8,13-15,19,26-27H,4-6,9-12H2,1-3H3,(H3,28,29)(H,33,34)/p-1/b26-22-,27-23-/t15-,19+/m0/s1.
What are the key properties of (5R,8S)-10-(6-carbamimidoyl-1-ethylindol-2-yl)-5,8-diethyl-4,7-diimino-3,6-dioxodecane-1-sulfinate?
(5R,8S)-10-(6-carbamimidoyl-1-ethylindol-2-yl)-5,8-diethyl-4,7-diimino-3,6-dioxodecane-1-sulfinate has a molecular weight of 500.65 g/mol, XLogP of 3.38, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S)-10-(6-carbamimidoyl-1-ethylindol-2-yl)-5,8-diethyl-4,7-diimino-3,6-dioxodecane-1-sulfinate is sourced from PubChem (CID 174321000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).