(2S)-2-[[3-[[3-(aminomethyl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]-5-(diaminomethylamino)pentanoic acid

C18H26N6O5S2 — CID 69098308

IUPAC(2S)-2-[[3-[[3-(aminomethyl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]-5-(diaminomethylamino)pentanoic acid
SMILESNCc1cccc(S(=O)(=O)Nc2ccsc2C(=O)N[C@@H](CCCNC(N)N)C(=O)O)c1
InChIInChI=1S/C18H26N6O5S2/c19-10-11-3-1-4-12(9-11)31(28,29)24-13-6-8-30-15(13)16(25)23-14(17(26)27)5-2-7-22-18(20)21/h1,3-4,6,8-9,14,18,22,24H,2,5,7,10,19-21H2,(H,23,25)(H,26,27)/t14-/m0/s1
InChIKeyRHQGYGWYVIYTGV-AWEZNQCLSA-N
MW470.58 g/mol
LogP-0.24
Rot. Bonds12

About (2S)-2-[[3-[[3-(aminomethyl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]-5-(diaminomethylamino)pentanoic acid

(2S)-2-[[3-[[3-(aminomethyl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]-5-(diaminomethylamino)pentanoic acid (PubChem CID 69098308) has the molecular formula C18H26N6O5S2 and a molecular weight of 470.58 g/mol. Its IUPAC name is (2S)-2-[[3-[[3-(aminomethyl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]-5-(diaminomethylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-[[3-(aminomethyl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]-5-(diaminomethylamino)pentanoic acid
PubChem CID69098308
Molecular FormulaC18H26N6O5S2
Molecular Weight470.58 g/mol
Exact Mass470.14
IUPAC Name(2S)-2-[[3-[[3-(aminomethyl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]-5-(diaminomethylamino)pentanoic acid
SMILESNCc1cccc(S(=O)(=O)Nc2ccsc2C(=O)N[C@@H](CCCNC(N)N)C(=O)O)c1
InChIInChI=1S/C18H26N6O5S2/c19-10-11-3-1-4-12(9-11)31(28,29)24-13-6-8-30-15(13)16(25)23-14(17(26)27)5-2-7-22-18(20)21/h1,3-4,6,8-9,14,18,22,24H,2,5,7,10,19-21H2,(H,23,25)(H,26,27)/t14-/m0/s1
InChIKeyRHQGYGWYVIYTGV-AWEZNQCLSA-N
XLogP-0.24
TPSA202.66 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.58
LogP ≤ 5-0.24
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[[3-(aminomethyl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]-5-(diaminomethylamino)pentanoic acid?
The IUPAC name of (2S)-2-[[3-[[3-(aminomethyl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]-5-(diaminomethylamino)pentanoic acid (CID 69098308) is (2S)-2-[[3-[[3-(aminomethyl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]-5-(diaminomethylamino)pentanoic acid.
What is the SMILES notation for (2S)-2-[[3-[[3-(aminomethyl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]-5-(diaminomethylamino)pentanoic acid?
The canonical SMILES for (2S)-2-[[3-[[3-(aminomethyl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]-5-(diaminomethylamino)pentanoic acid is NCc1cccc(S(=O)(=O)Nc2ccsc2C(=O)N[C@@H](CCCNC(N)N)C(=O)O)c1.
What is the InChIKey of (2S)-2-[[3-[[3-(aminomethyl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]-5-(diaminomethylamino)pentanoic acid?
The InChIKey is RHQGYGWYVIYTGV-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H26N6O5S2/c19-10-11-3-1-4-12(9-11)31(28,29)24-13-6-8-30-15(13)16(25)23-14(17(26)27)5-2-7-22-18(20)21/h1,3-4,6,8-9,14,18,22,24H,2,5,7,10,19-21H2,(H,23,25)(H,26,27)/t14-/m0/s1.
What are the key properties of (2S)-2-[[3-[[3-(aminomethyl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]-5-(diaminomethylamino)pentanoic acid?
(2S)-2-[[3-[[3-(aminomethyl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]-5-(diaminomethylamino)pentanoic acid has a molecular weight of 470.58 g/mol, XLogP of -0.24, 12 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-[[3-(aminomethyl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]-5-(diaminomethylamino)pentanoic acid is sourced from PubChem (CID 69098308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).