N-[(2S)-1-[(2S)-2-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methyl-1,3-thiazole-4-carboxamide

C22H34FN7O4S — CID 126678602

IUPACN-[(2S)-1-[(2S)-2-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methyl-1,3-thiazole-4-carboxamide
SMILESCc1nc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)CF)C(C)C)cs1
InChIInChI=1S/C22H34FN7O4S/c1-12(2)18(29-19(32)15-11-35-13(3)27-15)21(34)30-9-5-7-16(30)20(33)28-14(17(31)10-23)6-4-8-26-22(24)25/h11-12,14,16,18H,4-10H2,1-3H3,(H,28,33)(H,29,32)(H4,24,25,26)/t14-,16-,18-/m0/s1
InChIKeyNULWRDXAHGORHV-ZVZYQTTQSA-N
MW511.62 g/mol
LogP0.27
Rot. Bonds12

About N-[(2S)-1-[(2S)-2-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methyl-1,3-thiazole-4-carboxamide

N-[(2S)-1-[(2S)-2-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methyl-1,3-thiazole-4-carboxamide (PubChem CID 126678602) has the molecular formula C22H34FN7O4S and a molecular weight of 511.62 g/mol. Its IUPAC name is N-[(2S)-1-[(2S)-2-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(2S)-2-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methyl-1,3-thiazole-4-carboxamide
PubChem CID126678602
Molecular FormulaC22H34FN7O4S
Molecular Weight511.62 g/mol
Exact Mass511.24
IUPAC NameN-[(2S)-1-[(2S)-2-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methyl-1,3-thiazole-4-carboxamide
SMILESCc1nc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)CF)C(C)C)cs1
InChIInChI=1S/C22H34FN7O4S/c1-12(2)18(29-19(32)15-11-35-13(3)27-15)21(34)30-9-5-7-16(30)20(33)28-14(17(31)10-23)6-4-8-26-22(24)25/h11-12,14,16,18H,4-10H2,1-3H3,(H,28,33)(H,29,32)(H4,24,25,26)/t14-,16-,18-/m0/s1
InChIKeyNULWRDXAHGORHV-ZVZYQTTQSA-N
XLogP0.27
TPSA172.87 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.62
LogP ≤ 50.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 N-[(2S)-1-[(2S)-2-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(2S)-1-[(2S)-2-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methyl-1,3-thiazole-4-carboxamide (CID 126678602) is N-[(2S)-1-[(2S)-2-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(2S)-2-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(2S)-1-[(2S)-2-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methyl-1,3-thiazole-4-carboxamide is Cc1nc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)CF)C(C)C)cs1.
What is the InChIKey of N-[(2S)-1-[(2S)-2-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is NULWRDXAHGORHV-ZVZYQTTQSA-N. The full InChI is InChI=1S/C22H34FN7O4S/c1-12(2)18(29-19(32)15-11-35-13(3)27-15)21(34)30-9-5-7-16(30)20(33)28-14(17(31)10-23)6-4-8-26-22(24)25/h11-12,14,16,18H,4-10H2,1-3H3,(H,28,33)(H,29,32)(H4,24,25,26)/t14-,16-,18-/m0/s1.
What are the key properties of N-[(2S)-1-[(2S)-2-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methyl-1,3-thiazole-4-carboxamide?
N-[(2S)-1-[(2S)-2-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 511.62 g/mol, XLogP of 0.27, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(2S)-2-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 126678602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).