(2S)-2-[[3-[[3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]-5-(diaminomethylamino)pentanoic acid

C23H31ClN8O5S2 — CID 69098318

IUPAC(2S)-2-[[3-[[3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]-5-(diaminomethylamino)pentanoic acid
SMILESCc1nn(C)c(Cl)c1CNc1cccc(S(=O)(=O)Nc2ccsc2C(=O)N[C@@H](CCCNC(N)N)C(=O)O)c1
InChIInChI=1S/C23H31ClN8O5S2/c1-13-16(20(24)32(2)30-13)12-28-14-5-3-6-15(11-14)39(36,37)31-17-8-10-38-19(17)21(33)29-18(22(34)35)7-4-9-27-23(25)26/h3,5-6,8,10-11,18,23,27-28,31H,4,7,9,12,25-26H2,1-2H3,(H,29,33)(H,34,35)/t18-/m0/s1
InChIKeyHCFVFNAZRAVMOI-SFHVURJKSA-N
MW599.14 g/mol
LogP1.61
Rot. Bonds14

About (2S)-2-[[3-[[3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]-5-(diaminomethylamino)pentanoic acid

(2S)-2-[[3-[[3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]-5-(diaminomethylamino)pentanoic acid (PubChem CID 69098318) has the molecular formula C23H31ClN8O5S2 and a molecular weight of 599.14 g/mol. Its IUPAC name is (2S)-2-[[3-[[3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]-5-(diaminomethylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-[[3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]-5-(diaminomethylamino)pentanoic acid
PubChem CID69098318
Molecular FormulaC23H31ClN8O5S2
Molecular Weight599.14 g/mol
Exact Mass598.15
IUPAC Name(2S)-2-[[3-[[3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]-5-(diaminomethylamino)pentanoic acid
SMILESCc1nn(C)c(Cl)c1CNc1cccc(S(=O)(=O)Nc2ccsc2C(=O)N[C@@H](CCCNC(N)N)C(=O)O)c1
InChIInChI=1S/C23H31ClN8O5S2/c1-13-16(20(24)32(2)30-13)12-28-14-5-3-6-15(11-14)39(36,37)31-17-8-10-38-19(17)21(33)29-18(22(34)35)7-4-9-27-23(25)26/h3,5-6,8,10-11,18,23,27-28,31H,4,7,9,12,25-26H2,1-2H3,(H,29,33)(H,34,35)/t18-/m0/s1
InChIKeyHCFVFNAZRAVMOI-SFHVURJKSA-N
XLogP1.61
TPSA206.49 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500599.14
LogP ≤ 51.61
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

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-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]-5-(diaminomethylamino)pentanoic acid?
The IUPAC name of (2S)-2-[[3-[[3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]-5-(diaminomethylamino)pentanoic acid (CID 69098318) is (2S)-2-[[3-[[3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]-5-(diaminomethylamino)pentanoic acid.
What is the SMILES notation for (2S)-2-[[3-[[3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]-5-(diaminomethylamino)pentanoic acid?
The canonical SMILES for (2S)-2-[[3-[[3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]-5-(diaminomethylamino)pentanoic acid is Cc1nn(C)c(Cl)c1CNc1cccc(S(=O)(=O)Nc2ccsc2C(=O)N[C@@H](CCCNC(N)N)C(=O)O)c1.
What is the InChIKey of (2S)-2-[[3-[[3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]-5-(diaminomethylamino)pentanoic acid?
The InChIKey is HCFVFNAZRAVMOI-SFHVURJKSA-N. The full InChI is InChI=1S/C23H31ClN8O5S2/c1-13-16(20(24)32(2)30-13)12-28-14-5-3-6-15(11-14)39(36,37)31-17-8-10-38-19(17)21(33)29-18(22(34)35)7-4-9-27-23(25)26/h3,5-6,8,10-11,18,23,27-28,31H,4,7,9,12,25-26H2,1-2H3,(H,29,33)(H,34,35)/t18-/m0/s1.
What are the key properties of (2S)-2-[[3-[[3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]-5-(diaminomethylamino)pentanoic acid?
(2S)-2-[[3-[[3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]-5-(diaminomethylamino)pentanoic acid has a molecular weight of 599.14 g/mol, XLogP of 1.61, 14 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-[[3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]-5-(diaminomethylamino)pentanoic acid is sourced from PubChem (CID 69098318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).