2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidobutanoyl]amino]-5-aminopentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-piperidin-4-yl-1,3-benzothiazole-6-carboxamide

C36H57N11O6S — CID 155566456

IUPAC2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidobutanoyl]amino]-5-aminopentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-piperidin-4-yl-1,3-benzothiazole-6-carboxamide
SMILESCC[C@H](NC(C)=O)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccc(C(=O)NC3CCNCC3)cc2s1
InChIInChI=1S/C36H57N11O6S/c1-5-24(42-21(4)48)32(51)45-27(8-6-14-37)33(52)46-28(18-20(2)3)34(53)44-26(9-7-15-41-36(38)39)30(49)35-47-25-11-10-22(19-29(25)54-35)31(50)43-23-12-16-40-17-13-23/h10-11,19-20,23-24,26-28,40H,5-9,12-18,37H2,1-4H3,(H,42,48)(H,43,50)(H,44,53)(H,45,51)(H,46,52)(H4,38,39,41)/t24-,26-,27-,28-/m0/s1
InChIKeyMMCZPBUBUPXIQM-VNNZRSTGSA-N
MW771.99 g/mol
LogP0.17
Rot. Bonds21

About 2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidobutanoyl]amino]-5-aminopentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-piperidin-4-yl-1,3-benzothiazole-6-carboxamide

2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidobutanoyl]amino]-5-aminopentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-piperidin-4-yl-1,3-benzothiazole-6-carboxamide (PubChem CID 155566456) has the molecular formula C36H57N11O6S and a molecular weight of 771.99 g/mol. Its IUPAC name is 2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidobutanoyl]amino]-5-aminopentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-piperidin-4-yl-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidobutanoyl]amino]-5-aminopentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-piperidin-4-yl-1,3-benzothiazole-6-carboxamide
PubChem CID155566456
Molecular FormulaC36H57N11O6S
Molecular Weight771.99 g/mol
Exact Mass771.42
IUPAC Name2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidobutanoyl]amino]-5-aminopentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-piperidin-4-yl-1,3-benzothiazole-6-carboxamide
SMILESCC[C@H](NC(C)=O)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccc(C(=O)NC3CCNCC3)cc2s1
InChIInChI=1S/C36H57N11O6S/c1-5-24(42-21(4)48)32(51)45-27(8-6-14-37)33(52)46-28(18-20(2)3)34(53)44-26(9-7-15-41-36(38)39)30(49)35-47-25-11-10-22(19-29(25)54-35)31(50)43-23-12-16-40-17-13-23/h10-11,19-20,23-24,26-28,40H,5-9,12-18,37H2,1-4H3,(H,42,48)(H,43,50)(H,44,53)(H,45,51)(H,46,52)(H4,38,39,41)/t24-,26-,27-,28-/m0/s1
InChIKeyMMCZPBUBUPXIQM-VNNZRSTGSA-N
XLogP0.17
TPSA277.91 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500771.99
LogP ≤ 50.17
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

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-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidobutanoyl]amino]-5-aminopentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-piperidin-4-yl-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidobutanoyl]amino]-5-aminopentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-piperidin-4-yl-1,3-benzothiazole-6-carboxamide (CID 155566456) is 2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidobutanoyl]amino]-5-aminopentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-piperidin-4-yl-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidobutanoyl]amino]-5-aminopentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-piperidin-4-yl-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidobutanoyl]amino]-5-aminopentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-piperidin-4-yl-1,3-benzothiazole-6-carboxamide is CC[C@H](NC(C)=O)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccc(C(=O)NC3CCNCC3)cc2s1.
What is the InChIKey of 2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidobutanoyl]amino]-5-aminopentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-piperidin-4-yl-1,3-benzothiazole-6-carboxamide?
The InChIKey is MMCZPBUBUPXIQM-VNNZRSTGSA-N. The full InChI is InChI=1S/C36H57N11O6S/c1-5-24(42-21(4)48)32(51)45-27(8-6-14-37)33(52)46-28(18-20(2)3)34(53)44-26(9-7-15-41-36(38)39)30(49)35-47-25-11-10-22(19-29(25)54-35)31(50)43-23-12-16-40-17-13-23/h10-11,19-20,23-24,26-28,40H,5-9,12-18,37H2,1-4H3,(H,42,48)(H,43,50)(H,44,53)(H,45,51)(H,46,52)(H4,38,39,41)/t24-,26-,27-,28-/m0/s1.
What are the key properties of 2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidobutanoyl]amino]-5-aminopentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-piperidin-4-yl-1,3-benzothiazole-6-carboxamide?
2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidobutanoyl]amino]-5-aminopentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-piperidin-4-yl-1,3-benzothiazole-6-carboxamide has a molecular weight of 771.99 g/mol, XLogP of 0.17, 21 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidobutanoyl]amino]-5-aminopentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-piperidin-4-yl-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 155566456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).