(2R,5S)-5-amino-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(1H-indol-3-ylmethyl)-4-oxo-6-[3-(phenylmethoxymethyl)imidazol-4-yl]hexanamide

C45H54N10O5S — CID 167624239

About (2R,5S)-5-amino-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(1H-indol-3-ylmethyl)-4-oxo-6-[3-(phenylmethoxymethyl)imidazol-4-yl]hexanamide

(2R,5S)-5-amino-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(1H-indol-3-ylmethyl)-4-oxo-6-[3-(phenylmethoxymethyl)imidazol-4-yl]hexanamide (PubChem CID 167624239) has the molecular formula C45H54N10O5S and a molecular weight of 847.06 g/mol. Its IUPAC name is (2R,5S)-5-amino-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(1H-indol-3-ylmethyl)-4-oxo-6-[3-(phenylmethoxymethyl)imidazol-4-yl]hexanamide.

Molecular Properties

• Compound Name: (2R,5S)-5-amino-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(1H-indol-3-ylmethyl)-4-oxo-6-[3-(phenylmethoxymethyl)imidazol-4-yl]hexanamide
• PubChem CID: 167624239
• Molecular Formula: C45H54N10O5S
• Molecular Weight: 847.06 g/mol
• Exact Mass: 846.40
• IUPAC Name: (2R,5S)-5-amino-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(1H-indol-3-ylmethyl)-4-oxo-6-[3-(phenylmethoxymethyl)imidazol-4-yl]hexanamide
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](CC(=O)[C@@H](N)Cc1cncn1COCc1ccccc1)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1
• InChI: InChI=1S/C45H54N10O5S/c1-28(2)19-38(43(59)52-37(16-10-18-50-45(47)48)41(57)44-54-36-15-8-9-17-40(36)61-44)53-42(58)30(20-31-23-51-35-14-7-6-13-33(31)35)21-39(56)34(46)22-32-24-49-26-55(32)27-60-25-29-11-4-3-5-12-29/h3-9,11-15,17,23-24,26,28,30,34,37-38,51H,10,16,18-22,25,27,46H2,1-2H3,(H,52,59)(H,53,58)(H4,47,48,50)/t30-,34+,37+,38+/m1/s1
• InChIKey: MWFTYUFJTNSQJS-JKRGRDATSA-N
• XLogP: 4.79
• TPSA: 238.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	847.06
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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 (2R,5S)-5-amino-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(1H-indol-3-ylmethyl)-4-oxo-6-[3-(phenylmethoxymethyl)imidazol-4-yl]hexanamide?

The IUPAC name of (2R,5S)-5-amino-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(1H-indol-3-ylmethyl)-4-oxo-6-[3-(phenylmethoxymethyl)imidazol-4-yl]hexanamide (CID 167624239) is (2R,5S)-5-amino-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(1H-indol-3-ylmethyl)-4-oxo-6-[3-(phenylmethoxymethyl)imidazol-4-yl]hexanamide.

What is the SMILES notation for (2R,5S)-5-amino-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(1H-indol-3-ylmethyl)-4-oxo-6-[3-(phenylmethoxymethyl)imidazol-4-yl]hexanamide?

The canonical SMILES for (2R,5S)-5-amino-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(1H-indol-3-ylmethyl)-4-oxo-6-[3-(phenylmethoxymethyl)imidazol-4-yl]hexanamide is CC(C)C[C@H](NC(=O)[C@@H](CC(=O)[C@@H](N)Cc1cncn1COCc1ccccc1)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1.

What is the InChIKey of (2R,5S)-5-amino-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(1H-indol-3-ylmethyl)-4-oxo-6-[3-(phenylmethoxymethyl)imidazol-4-yl]hexanamide?

The InChIKey is MWFTYUFJTNSQJS-JKRGRDATSA-N. The full InChI is InChI=1S/C45H54N10O5S/c1-28(2)19-38(43(59)52-37(16-10-18-50-45(47)48)41(57)44-54-36-15-8-9-17-40(36)61-44)53-42(58)30(20-31-23-51-35-14-7-6-13-33(31)35)21-39(56)34(46)22-32-24-49-26-55(32)27-60-25-29-11-4-3-5-12-29/h3-9,11-15,17,23-24,26,28,30,34,37-38,51H,10,16,18-22,25,27,46H2,1-2H3,(H,52,59)(H,53,58)(H4,47,48,50)/t30-,34+,37+,38+/m1/s1.

What are the key properties of (2R,5S)-5-amino-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(1H-indol-3-ylmethyl)-4-oxo-6-[3-(phenylmethoxymethyl)imidazol-4-yl]hexanamide?

(2R,5S)-5-amino-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(1H-indol-3-ylmethyl)-4-oxo-6-[3-(phenylmethoxymethyl)imidazol-4-yl]hexanamide has a molecular weight of 847.06 g/mol, XLogP of 4.79, 23 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-5-amino-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(1H-indol-3-ylmethyl)-4-oxo-6-[3-(phenylmethoxymethyl)imidazol-4-yl]hexanamide is sourced from PubChem (CID 167624239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).