5-[[(2R)-2-[[5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-chlorobenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2R)-1-[3-[[(2R)-1-(3-carbamoyl-4-chloroanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-chloroanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-methylbenzamide

C53H70Cl3N21O8 — CID 89215321

About 5-[[(2R)-2-[[5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-chlorobenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2R)-1-[3-[[(2R)-1-(3-carbamoyl-4-chloroanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-chloroanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-methylbenzamide

5-[[(2R)-2-[[5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-chlorobenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2R)-1-[3-[[(2R)-1-(3-carbamoyl-4-chloroanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-chloroanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-methylbenzamide (PubChem CID 89215321) has the molecular formula C53H70Cl3N21O8 and a molecular weight of 1235.64 g/mol. Its IUPAC name is 5-[[(2R)-2-[[5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-chlorobenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2R)-1-[3-[[(2R)-1-(3-carbamoyl-4-chloroanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-chloroanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-methylbenzamide.

Molecular Properties

• Compound Name: 5-[[(2R)-2-[[5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-chlorobenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2R)-1-[3-[[(2R)-1-(3-carbamoyl-4-chloroanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-chloroanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-methylbenzamide
• PubChem CID: 89215321
• Molecular Formula: C53H70Cl3N21O8
• Molecular Weight: 1235.64 g/mol
• Exact Mass: 1233.48
• IUPAC Name: 5-[[(2R)-2-[[5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-chlorobenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2R)-1-[3-[[(2R)-1-(3-carbamoyl-4-chloroanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-chloroanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-methylbenzamide
• SMILES: Cc1ccc(NC(=O)[C@@H](CCCN=C(N)N)NC(=O)c2cc(NC(=O)[C@H](N)CCCN=C(N)N)ccc2Cl)cc1C(=O)N[C@H](CCCN=C(N)N)C(=O)Nc1ccc(Cl)c(C(=O)N[C@H](CCCN=C(N)N)C(=O)Nc2ccc(Cl)c(C(N)=O)c2)c1
• InChI: InChI=1S/C53H70Cl3N21O8/c1-26-10-11-27(72-48(84)40(8-4-20-69-52(63)64)76-44(80)33-24-29(13-16-36(33)55)71-46(82)38(57)6-2-18-67-50(59)60)22-31(26)43(79)75-39(7-3-19-68-51(61)62)47(83)74-30-14-17-37(56)34(25-30)45(81)77-41(9-5-21-70-53(65)66)49(85)73-28-12-15-35(54)32(23-28)42(58)78/h10-17,22-25,38-41H,2-9,18-21,57H2,1H3,(H2,58,78)(H,71,82)(H,72,84)(H,73,85)(H,74,83)(H,75,79)(H,76,80)(H,77,81)(H4,59,60,67)(H4,61,62,68)(H4,63,64,69)(H4,65,66,70)/t38-,39-,40-,41-/m1/s1
• InChIKey: UYEMPLRIXUUEOT-GAKQXGIYSA-N
• XLogP: 0.75
• TPSA: 530.41 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 13
• Rotatable Bonds: 31
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1235.64
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	13

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 5-[[(2R)-2-[[5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-chlorobenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2R)-1-[3-[[(2R)-1-(3-carbamoyl-4-chloroanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-chloroanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-methylbenzamide?

The IUPAC name of 5-[[(2R)-2-[[5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-chlorobenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2R)-1-[3-[[(2R)-1-(3-carbamoyl-4-chloroanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-chloroanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-methylbenzamide (CID 89215321) is 5-[[(2R)-2-[[5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-chlorobenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2R)-1-[3-[[(2R)-1-(3-carbamoyl-4-chloroanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-chloroanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-methylbenzamide.

What is the SMILES notation for 5-[[(2R)-2-[[5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-chlorobenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2R)-1-[3-[[(2R)-1-(3-carbamoyl-4-chloroanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-chloroanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-methylbenzamide?

The canonical SMILES for 5-[[(2R)-2-[[5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-chlorobenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2R)-1-[3-[[(2R)-1-(3-carbamoyl-4-chloroanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-chloroanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-methylbenzamide is Cc1ccc(NC(=O)[C@@H](CCCN=C(N)N)NC(=O)c2cc(NC(=O)[C@H](N)CCCN=C(N)N)ccc2Cl)cc1C(=O)N[C@H](CCCN=C(N)N)C(=O)Nc1ccc(Cl)c(C(=O)N[C@H](CCCN=C(N)N)C(=O)Nc2ccc(Cl)c(C(N)=O)c2)c1.

What is the InChIKey of 5-[[(2R)-2-[[5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-chlorobenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2R)-1-[3-[[(2R)-1-(3-carbamoyl-4-chloroanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-chloroanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-methylbenzamide?

The InChIKey is UYEMPLRIXUUEOT-GAKQXGIYSA-N. The full InChI is InChI=1S/C53H70Cl3N21O8/c1-26-10-11-27(72-48(84)40(8-4-20-69-52(63)64)76-44(80)33-24-29(13-16-36(33)55)71-46(82)38(57)6-2-18-67-50(59)60)22-31(26)43(79)75-39(7-3-19-68-51(61)62)47(83)74-30-14-17-37(56)34(25-30)45(81)77-41(9-5-21-70-53(65)66)49(85)73-28-12-15-35(54)32(23-28)42(58)78/h10-17,22-25,38-41H,2-9,18-21,57H2,1H3,(H2,58,78)(H,71,82)(H,72,84)(H,73,85)(H,74,83)(H,75,79)(H,76,80)(H,77,81)(H4,59,60,67)(H4,61,62,68)(H4,63,64,69)(H4,65,66,70)/t38-,39-,40-,41-/m1/s1.

What are the key properties of 5-[[(2R)-2-[[5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-chlorobenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2R)-1-[3-[[(2R)-1-(3-carbamoyl-4-chloroanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-chloroanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-methylbenzamide?

5-[[(2R)-2-[[5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-chlorobenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2R)-1-[3-[[(2R)-1-(3-carbamoyl-4-chloroanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-chloroanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-methylbenzamide has a molecular weight of 1235.64 g/mol, XLogP of 0.75, 31 rotatable bonds, 17 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(2R)-2-[[5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-chlorobenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2R)-1-[3-[[(2R)-1-(3-carbamoyl-4-chloroanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-chloroanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-methylbenzamide is sourced from PubChem (CID 89215321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).