methyl (3S)-4-[(2S)-2-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-(2-propylpentanoylamino)butanoate

C31H45N7O6S — CID 23644678

IUPACmethyl (3S)-4-[(2S)-2-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-(2-propylpentanoylamino)butanoate
SMILESCCCC(CCC)C(=O)N[C@@H](CC(=O)OC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C31H45N7O6S/c1-4-10-19(11-5-2)27(41)36-22(18-25(39)44-3)30(43)38-17-9-14-23(38)28(42)35-21(13-8-16-34-31(32)33)26(40)29-37-20-12-6-7-15-24(20)45-29/h6-7,12,15,19,21-23H,4-5,8-11,13-14,16-18H2,1-3H3,(H,35,42)(H,36,41)(H4,32,33,34)/t21-,22-,23-/m0/s1
InChIKeyYZRPOCXUTRHLGV-VABKMULXSA-N
MW643.81 g/mol
LogP2.27
Rot. Bonds17

About methyl (3S)-4-[(2S)-2-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-(2-propylpentanoylamino)butanoate

methyl (3S)-4-[(2S)-2-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-(2-propylpentanoylamino)butanoate (PubChem CID 23644678) has the molecular formula C31H45N7O6S and a molecular weight of 643.81 g/mol. Its IUPAC name is methyl (3S)-4-[(2S)-2-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-(2-propylpentanoylamino)butanoate.

Molecular Properties

Compound Namemethyl (3S)-4-[(2S)-2-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-(2-propylpentanoylamino)butanoate
PubChem CID23644678
Molecular FormulaC31H45N7O6S
Molecular Weight643.81 g/mol
Exact Mass643.32
IUPAC Namemethyl (3S)-4-[(2S)-2-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-(2-propylpentanoylamino)butanoate
SMILESCCCC(CCC)C(=O)N[C@@H](CC(=O)OC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C31H45N7O6S/c1-4-10-19(11-5-2)27(41)36-22(18-25(39)44-3)30(43)38-17-9-14-23(38)28(42)35-21(13-8-16-34-31(32)33)26(40)29-37-20-12-6-7-15-24(20)45-29/h6-7,12,15,19,21-23H,4-5,8-11,13-14,16-18H2,1-3H3,(H,35,42)(H,36,41)(H4,32,33,34)/t21-,22-,23-/m0/s1
InChIKeyYZRPOCXUTRHLGV-VABKMULXSA-N
XLogP2.27
TPSA199.17 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.81
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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 methyl (3S)-4-[(2S)-2-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-(2-propylpentanoylamino)butanoate?
The IUPAC name of methyl (3S)-4-[(2S)-2-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-(2-propylpentanoylamino)butanoate (CID 23644678) is methyl (3S)-4-[(2S)-2-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-(2-propylpentanoylamino)butanoate.
What is the SMILES notation for methyl (3S)-4-[(2S)-2-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-(2-propylpentanoylamino)butanoate?
The canonical SMILES for methyl (3S)-4-[(2S)-2-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-(2-propylpentanoylamino)butanoate is CCCC(CCC)C(=O)N[C@@H](CC(=O)OC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1.
What is the InChIKey of methyl (3S)-4-[(2S)-2-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-(2-propylpentanoylamino)butanoate?
The InChIKey is YZRPOCXUTRHLGV-VABKMULXSA-N. The full InChI is InChI=1S/C31H45N7O6S/c1-4-10-19(11-5-2)27(41)36-22(18-25(39)44-3)30(43)38-17-9-14-23(38)28(42)35-21(13-8-16-34-31(32)33)26(40)29-37-20-12-6-7-15-24(20)45-29/h6-7,12,15,19,21-23H,4-5,8-11,13-14,16-18H2,1-3H3,(H,35,42)(H,36,41)(H4,32,33,34)/t21-,22-,23-/m0/s1.
What are the key properties of methyl (3S)-4-[(2S)-2-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-(2-propylpentanoylamino)butanoate?
methyl (3S)-4-[(2S)-2-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-(2-propylpentanoylamino)butanoate has a molecular weight of 643.81 g/mol, XLogP of 2.27, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-4-[(2S)-2-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-(2-propylpentanoylamino)butanoate is sourced from PubChem (CID 23644678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).