(2S)-2-[[2-[[(2S)-2-acetamido-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-methylhexanamide

C43H61N13O6S — CID 155449809

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

(2S)-2-[[2-[[(2S)-2-acetamido-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-methylhexanamide (PubChem CID 155449809) has the molecular formula C43H61N13O6S and a molecular weight of 888.11 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-2-acetamido-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-methylhexanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[(2S)-2-acetamido-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-methylhexanamide
• PubChem CID: 155449809
• Molecular Formula: C43H61N13O6S
• Molecular Weight: 888.11 g/mol
• Exact Mass: 887.46
• IUPAC Name: (2S)-2-[[2-[[(2S)-2-acetamido-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-methylhexanamide
• SMILES: CC(=O)N[C@@H](Cc1cncn1COCc1ccccc1)C(=O)NC(CCCCN=C(N)N)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1
• InChI: InChI=1S/C43H61N13O6S/c1-27(2)18-19-34(39(60)52-32(16-11-21-50-43(46)47)37(58)41-55-31-14-7-8-17-36(31)63-41)54-38(59)33(15-9-10-20-49-42(44)45)53-40(61)35(51-28(3)57)22-30-23-48-25-56(30)26-62-24-29-12-5-4-6-13-29/h4-8,12-14,17,23,25,27,32-35H,9-11,15-16,18-22,24,26H2,1-3H3,(H,51,57)(H,52,60)(H,53,61)(H,54,59)(H4,44,45,49)(H4,46,47,50)/t32-,33?,34-,35-/m0/s1
• InChIKey: FPLKPWVZEZCLPY-GONGHQDWSA-N
• XLogP: 1.99
• TPSA: 302.21 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.11
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2S)-2-acetamido-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-methylhexanamide?

The IUPAC name of (2S)-2-[[2-[[(2S)-2-acetamido-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-methylhexanamide (CID 155449809) is (2S)-2-[[2-[[(2S)-2-acetamido-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-methylhexanamide.

What is the SMILES notation for (2S)-2-[[2-[[(2S)-2-acetamido-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-methylhexanamide?

The canonical SMILES for (2S)-2-[[2-[[(2S)-2-acetamido-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-methylhexanamide is CC(=O)N[C@@H](Cc1cncn1COCc1ccccc1)C(=O)NC(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 (2S)-2-[[2-[[(2S)-2-acetamido-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-methylhexanamide?

The InChIKey is FPLKPWVZEZCLPY-GONGHQDWSA-N. The full InChI is InChI=1S/C43H61N13O6S/c1-27(2)18-19-34(39(60)52-32(16-11-21-50-43(46)47)37(58)41-55-31-14-7-8-17-36(31)63-41)54-38(59)33(15-9-10-20-49-42(44)45)53-40(61)35(51-28(3)57)22-30-23-48-25-56(30)26-62-24-29-12-5-4-6-13-29/h4-8,12-14,17,23,25,27,32-35H,9-11,15-16,18-22,24,26H2,1-3H3,(H,51,57)(H,52,60)(H,53,61)(H,54,59)(H4,44,45,49)(H4,46,47,50)/t32-,33?,34-,35-/m0/s1.

What are the key properties of (2S)-2-[[2-[[(2S)-2-acetamido-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-methylhexanamide?

(2S)-2-[[2-[[(2S)-2-acetamido-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-methylhexanamide has a molecular weight of 888.11 g/mol, XLogP of 1.99, 27 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[(2S)-2-acetamido-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-methylhexanamide is sourced from PubChem (CID 155449809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).