(2S)-2-amino-6-[[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-3-methylphenyl]carbamoylamino]hexanoic acid

C26H31N5O5S3 — CID 58700465

IUPAC(2S)-2-amino-6-[[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-3-methylphenyl]carbamoylamino]hexanoic acid
SMILES[H]/N=C(\N)c1cc(S(=O)(=O)c2cccc(-c3c(C)cccc3NC(=O)NCCCC[C@H](N)C(=O)O)c2)c(SC)s1
InChIInChI=1S/C26H31N5O5S3/c1-15-7-5-11-19(31-26(34)30-12-4-3-10-18(27)24(32)33)22(15)16-8-6-9-17(13-16)39(35,36)21-14-20(23(28)29)38-25(21)37-2/h5-9,11,13-14,18H,3-4,10,12,27H2,1-2H3,(H3,28,29)(H,32,33)(H2,30,31,34)/t18-/m0/s1
InChIKeyYSKYIEBKVCQNHA-SFHVURJKSA-N
MW589.77 g/mol
LogP4.27
Rot. Bonds12

About (2S)-2-amino-6-[[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-3-methylphenyl]carbamoylamino]hexanoic acid

(2S)-2-amino-6-[[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-3-methylphenyl]carbamoylamino]hexanoic acid (PubChem CID 58700465) has the molecular formula C26H31N5O5S3 and a molecular weight of 589.77 g/mol. Its IUPAC name is (2S)-2-amino-6-[[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-3-methylphenyl]carbamoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-[[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-3-methylphenyl]carbamoylamino]hexanoic acid
PubChem CID58700465
Molecular FormulaC26H31N5O5S3
Molecular Weight589.77 g/mol
Exact Mass589.15
IUPAC Name(2S)-2-amino-6-[[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-3-methylphenyl]carbamoylamino]hexanoic acid
SMILES[H]/N=C(\N)c1cc(S(=O)(=O)c2cccc(-c3c(C)cccc3NC(=O)NCCCC[C@H](N)C(=O)O)c2)c(SC)s1
InChIInChI=1S/C26H31N5O5S3/c1-15-7-5-11-19(31-26(34)30-12-4-3-10-18(27)24(32)33)22(15)16-8-6-9-17(13-16)39(35,36)21-14-20(23(28)29)38-25(21)37-2/h5-9,11,13-14,18H,3-4,10,12,27H2,1-2H3,(H3,28,29)(H,32,33)(H2,30,31,34)/t18-/m0/s1
InChIKeyYSKYIEBKVCQNHA-SFHVURJKSA-N
XLogP4.27
TPSA188.46 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.77
LogP ≤ 54.27
H-Bond Donors ≤ 56
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'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-[[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-3-methylphenyl]carbamoylamino]hexanoic acid?
The IUPAC name of (2S)-2-amino-6-[[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-3-methylphenyl]carbamoylamino]hexanoic acid (CID 58700465) is (2S)-2-amino-6-[[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-3-methylphenyl]carbamoylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-[[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-3-methylphenyl]carbamoylamino]hexanoic acid?
The canonical SMILES for (2S)-2-amino-6-[[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-3-methylphenyl]carbamoylamino]hexanoic acid is [H]/N=C(\N)c1cc(S(=O)(=O)c2cccc(-c3c(C)cccc3NC(=O)NCCCC[C@H](N)C(=O)O)c2)c(SC)s1.
What is the InChIKey of (2S)-2-amino-6-[[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-3-methylphenyl]carbamoylamino]hexanoic acid?
The InChIKey is YSKYIEBKVCQNHA-SFHVURJKSA-N. The full InChI is InChI=1S/C26H31N5O5S3/c1-15-7-5-11-19(31-26(34)30-12-4-3-10-18(27)24(32)33)22(15)16-8-6-9-17(13-16)39(35,36)21-14-20(23(28)29)38-25(21)37-2/h5-9,11,13-14,18H,3-4,10,12,27H2,1-2H3,(H3,28,29)(H,32,33)(H2,30,31,34)/t18-/m0/s1.
What are the key properties of (2S)-2-amino-6-[[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-3-methylphenyl]carbamoylamino]hexanoic acid?
(2S)-2-amino-6-[[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-3-methylphenyl]carbamoylamino]hexanoic acid has a molecular weight of 589.77 g/mol, XLogP of 4.27, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-[[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-3-methylphenyl]carbamoylamino]hexanoic acid is sourced from PubChem (CID 58700465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).