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

C25H34N8O6S2 — CID 69098286

IUPAC(2S)-5-(diaminomethylamino)-2-[[3-[[3-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoyl]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid
SMILESCc1nn(C)c(C)c1CNC(=O)c1cccc(S(=O)(=O)Nc2ccsc2C(=O)N[C@@H](CCCNC(N)N)C(=O)O)c1
InChIInChI=1S/C25H34N8O6S2/c1-14-18(15(2)33(3)31-14)13-29-22(34)16-6-4-7-17(12-16)41(38,39)32-19-9-11-40-21(19)23(35)30-20(24(36)37)8-5-10-28-25(26)27/h4,6-7,9,11-12,20,25,28,32H,5,8,10,13,26-27H2,1-3H3,(H,29,34)(H,30,35)(H,36,37)/t20-/m0/s1
InChIKeyMFQYZNRGGDHFIP-FQEVSTJZSA-N
MW606.73 g/mol
LogP0.58
Rot. Bonds14

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

(2S)-5-(diaminomethylamino)-2-[[3-[[3-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoyl]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid (PubChem CID 69098286) has the molecular formula C25H34N8O6S2 and a molecular weight of 606.73 g/mol. Its IUPAC name is (2S)-5-(diaminomethylamino)-2-[[3-[[3-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoyl]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(diaminomethylamino)-2-[[3-[[3-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoyl]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid
PubChem CID69098286
Molecular FormulaC25H34N8O6S2
Molecular Weight606.73 g/mol
Exact Mass606.20
IUPAC Name(2S)-5-(diaminomethylamino)-2-[[3-[[3-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoyl]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid
SMILESCc1nn(C)c(C)c1CNC(=O)c1cccc(S(=O)(=O)Nc2ccsc2C(=O)N[C@@H](CCCNC(N)N)C(=O)O)c1
InChIInChI=1S/C25H34N8O6S2/c1-14-18(15(2)33(3)31-14)13-29-22(34)16-6-4-7-17(12-16)41(38,39)32-19-9-11-40-21(19)23(35)30-20(24(36)37)8-5-10-28-25(26)27/h4,6-7,9,11-12,20,25,28,32H,5,8,10,13,26-27H2,1-3H3,(H,29,34)(H,30,35)(H,36,37)/t20-/m0/s1
InChIKeyMFQYZNRGGDHFIP-FQEVSTJZSA-N
XLogP0.58
TPSA223.56 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500606.73
LogP ≤ 50.58
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)-5-(diaminomethylamino)-2-[[3-[[3-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoyl]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid?
The IUPAC name of (2S)-5-(diaminomethylamino)-2-[[3-[[3-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoyl]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid (CID 69098286) is (2S)-5-(diaminomethylamino)-2-[[3-[[3-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoyl]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-5-(diaminomethylamino)-2-[[3-[[3-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoyl]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid?
The canonical SMILES for (2S)-5-(diaminomethylamino)-2-[[3-[[3-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoyl]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid is Cc1nn(C)c(C)c1CNC(=O)c1cccc(S(=O)(=O)Nc2ccsc2C(=O)N[C@@H](CCCNC(N)N)C(=O)O)c1.
What is the InChIKey of (2S)-5-(diaminomethylamino)-2-[[3-[[3-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoyl]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid?
The InChIKey is MFQYZNRGGDHFIP-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H34N8O6S2/c1-14-18(15(2)33(3)31-14)13-29-22(34)16-6-4-7-17(12-16)41(38,39)32-19-9-11-40-21(19)23(35)30-20(24(36)37)8-5-10-28-25(26)27/h4,6-7,9,11-12,20,25,28,32H,5,8,10,13,26-27H2,1-3H3,(H,29,34)(H,30,35)(H,36,37)/t20-/m0/s1.
What are the key properties of (2S)-5-(diaminomethylamino)-2-[[3-[[3-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoyl]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid?
(2S)-5-(diaminomethylamino)-2-[[3-[[3-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoyl]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid has a molecular weight of 606.73 g/mol, XLogP of 0.58, 14 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylamino)-2-[[3-[[3-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoyl]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 69098286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).