2-[[(2S)-2-acetamido-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]iminomethyl]-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-methyl-1-oxohexan-2-yl]-6-(diaminomethylideneamino)hexanamide

C44H61N13O6S — CID 155449825

IUPAC2-[[(2S)-2-acetamido-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]iminomethyl]-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-methyl-1-oxohexan-2-yl]-6-(diaminomethylideneamino)hexanamide
SMILESCC(=O)N[C@@H](Cc1cncn1COCc1ccccc1)C(=O)/N=C/C(CCCCN=C(N)N)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C44H61N13O6S/c1-28(2)18-19-35(41(62)54-34(16-11-21-51-44(47)48)38(59)42-56-33-15-7-8-17-37(33)64-42)55-39(60)31(14-9-10-20-50-43(45)46)23-52-40(61)36(53-29(3)58)22-32-24-49-26-57(32)27-63-25-30-12-5-4-6-13-30/h4-8,12-13,15,17,23-24,26,28,31,34-36H,9-11,14,16,18-22,25,27H2,1-3H3,(H,53,58)(H,54,62)(H,55,60)(H4,45,46,50)(H4,47,48,51)/b52-23+/t31?,34-,35-,36-/m0/s1
InChIKeyGXSAJZGZAYVSQZ-HNXVUTFYSA-N
MW900.12 g/mol
LogP2.71
Rot. Bonds27

About 2-[[(2S)-2-acetamido-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]iminomethyl]-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-methyl-1-oxohexan-2-yl]-6-(diaminomethylideneamino)hexanamide

2-[[(2S)-2-acetamido-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]iminomethyl]-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-methyl-1-oxohexan-2-yl]-6-(diaminomethylideneamino)hexanamide (PubChem CID 155449825) has the molecular formula C44H61N13O6S and a molecular weight of 900.12 g/mol. Its IUPAC name is 2-[[(2S)-2-acetamido-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]iminomethyl]-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-methyl-1-oxohexan-2-yl]-6-(diaminomethylideneamino)hexanamide.

Molecular Properties

Compound Name2-[[(2S)-2-acetamido-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]iminomethyl]-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-methyl-1-oxohexan-2-yl]-6-(diaminomethylideneamino)hexanamide
PubChem CID155449825
Molecular FormulaC44H61N13O6S
Molecular Weight900.12 g/mol
Exact Mass899.46
IUPAC Name2-[[(2S)-2-acetamido-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]iminomethyl]-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-methyl-1-oxohexan-2-yl]-6-(diaminomethylideneamino)hexanamide
SMILESCC(=O)N[C@@H](Cc1cncn1COCc1ccccc1)C(=O)/N=C/C(CCCCN=C(N)N)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C44H61N13O6S/c1-28(2)18-19-35(41(62)54-34(16-11-21-51-44(47)48)38(59)42-56-33-15-7-8-17-37(33)64-42)55-39(60)31(14-9-10-20-50-43(45)46)23-52-40(61)36(53-29(3)58)22-32-24-49-26-57(32)27-63-25-30-12-5-4-6-13-30/h4-8,12-13,15,17,23-24,26,28,31,34-36H,9-11,14,16,18-22,25,27H2,1-3H3,(H,53,58)(H,54,62)(H,55,60)(H4,45,46,50)(H4,47,48,51)/b52-23+/t31?,34-,35-,36-/m0/s1
InChIKeyGXSAJZGZAYVSQZ-HNXVUTFYSA-N
XLogP2.71
TPSA302.54 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500900.12
LogP ≤ 52.71
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

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 2-[[(2S)-2-acetamido-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]iminomethyl]-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-methyl-1-oxohexan-2-yl]-6-(diaminomethylideneamino)hexanamide?
The IUPAC name of 2-[[(2S)-2-acetamido-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]iminomethyl]-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-methyl-1-oxohexan-2-yl]-6-(diaminomethylideneamino)hexanamide (CID 155449825) is 2-[[(2S)-2-acetamido-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]iminomethyl]-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-methyl-1-oxohexan-2-yl]-6-(diaminomethylideneamino)hexanamide.
What is the SMILES notation for 2-[[(2S)-2-acetamido-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]iminomethyl]-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-methyl-1-oxohexan-2-yl]-6-(diaminomethylideneamino)hexanamide?
The canonical SMILES for 2-[[(2S)-2-acetamido-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]iminomethyl]-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-methyl-1-oxohexan-2-yl]-6-(diaminomethylideneamino)hexanamide is CC(=O)N[C@@H](Cc1cncn1COCc1ccccc1)C(=O)/N=C/C(CCCCN=C(N)N)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1.
What is the InChIKey of 2-[[(2S)-2-acetamido-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]iminomethyl]-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-methyl-1-oxohexan-2-yl]-6-(diaminomethylideneamino)hexanamide?
The InChIKey is GXSAJZGZAYVSQZ-HNXVUTFYSA-N. The full InChI is InChI=1S/C44H61N13O6S/c1-28(2)18-19-35(41(62)54-34(16-11-21-51-44(47)48)38(59)42-56-33-15-7-8-17-37(33)64-42)55-39(60)31(14-9-10-20-50-43(45)46)23-52-40(61)36(53-29(3)58)22-32-24-49-26-57(32)27-63-25-30-12-5-4-6-13-30/h4-8,12-13,15,17,23-24,26,28,31,34-36H,9-11,14,16,18-22,25,27H2,1-3H3,(H,53,58)(H,54,62)(H,55,60)(H4,45,46,50)(H4,47,48,51)/b52-23+/t31?,34-,35-,36-/m0/s1.
What are the key properties of 2-[[(2S)-2-acetamido-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]iminomethyl]-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-methyl-1-oxohexan-2-yl]-6-(diaminomethylideneamino)hexanamide?
2-[[(2S)-2-acetamido-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]iminomethyl]-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-methyl-1-oxohexan-2-yl]-6-(diaminomethylideneamino)hexanamide has a molecular weight of 900.12 g/mol, XLogP of 2.71, 27 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-acetamido-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]iminomethyl]-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-methyl-1-oxohexan-2-yl]-6-(diaminomethylideneamino)hexanamide is sourced from PubChem (CID 155449825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).