6-[[(2R)-2-[[5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2R)-1-[3-[[(2R)-1-(3-carbamoyl-4-methoxyanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-methoxypyridine-2-carboxamide

C55H78N22O12 — CID 122591470

About 6-[[(2R)-2-[[5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2R)-1-[3-[[(2R)-1-(3-carbamoyl-4-methoxyanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-methoxypyridine-2-carboxamide

6-[[(2R)-2-[[5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2R)-1-[3-[[(2R)-1-(3-carbamoyl-4-methoxyanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-methoxypyridine-2-carboxamide (PubChem CID 122591470) has the molecular formula C55H78N22O12 and a molecular weight of 1239.37 g/mol. Its IUPAC name is 6-[[(2R)-2-[[5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2R)-1-[3-[[(2R)-1-(3-carbamoyl-4-methoxyanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-methoxypyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-[[(2R)-2-[[5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2R)-1-[3-[[(2R)-1-(3-carbamoyl-4-methoxyanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-methoxypyridine-2-carboxamide
• PubChem CID: 122591470
• Molecular Formula: C55H78N22O12
• Molecular Weight: 1239.37 g/mol
• Exact Mass: 1238.62
• IUPAC Name: 6-[[(2R)-2-[[5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2R)-1-[3-[[(2R)-1-(3-carbamoyl-4-methoxyanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-methoxypyridine-2-carboxamide
• SMILES: COc1ccc(NC(=O)[C@@H](CCCN=C(N)N)NC(=O)c2cc(NC(=O)[C@@H](CCCN=C(N)N)NC(=O)c3nc(NC(=O)[C@@H](CCCN=C(N)N)NC(=O)c4cc(NC(=O)[C@H](N)CCCN=C(N)N)ccc4OC)ccc3OC)ccc2OC)cc1C(N)=O
• InChI: InChI=1S/C55H78N22O12/c1-86-38-16-13-28(25-31(38)44(57)78)71-48(82)35(10-6-22-67-53(60)61)73-45(79)33-27-30(15-18-40(33)88-3)72-49(83)36(11-7-23-68-54(62)63)75-51(85)43-41(89-4)19-20-42(76-43)77-50(84)37(12-8-24-69-55(64)65)74-46(80)32-26-29(14-17-39(32)87-2)70-47(81)34(56)9-5-21-66-52(58)59/h13-20,25-27,34-37H,5-12,21-24,56H2,1-4H3,(H2,57,78)(H,70,81)(H,71,82)(H,72,83)(H,73,79)(H,74,80)(H,75,85)(H4,58,59,66)(H4,60,61,67)(H4,62,63,68)(H4,64,65,69)(H,76,77,84)/t34-,35-,36-,37-/m1/s1
• InChIKey: IHSNEHRRIPRECX-LPYGTTGFSA-N
• XLogP: -2.09
• TPSA: 580.22 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 18
• Rotatable Bonds: 35
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1239.37
LogP ≤ 5	-2.09
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	18

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 6-[[(2R)-2-[[5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2R)-1-[3-[[(2R)-1-(3-carbamoyl-4-methoxyanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-methoxypyridine-2-carboxamide?

The IUPAC name of 6-[[(2R)-2-[[5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2R)-1-[3-[[(2R)-1-(3-carbamoyl-4-methoxyanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-methoxypyridine-2-carboxamide (CID 122591470) is 6-[[(2R)-2-[[5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2R)-1-[3-[[(2R)-1-(3-carbamoyl-4-methoxyanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-methoxypyridine-2-carboxamide.

What is the SMILES notation for 6-[[(2R)-2-[[5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2R)-1-[3-[[(2R)-1-(3-carbamoyl-4-methoxyanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-methoxypyridine-2-carboxamide?

The canonical SMILES for 6-[[(2R)-2-[[5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2R)-1-[3-[[(2R)-1-(3-carbamoyl-4-methoxyanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-methoxypyridine-2-carboxamide is COc1ccc(NC(=O)[C@@H](CCCN=C(N)N)NC(=O)c2cc(NC(=O)[C@@H](CCCN=C(N)N)NC(=O)c3nc(NC(=O)[C@@H](CCCN=C(N)N)NC(=O)c4cc(NC(=O)[C@H](N)CCCN=C(N)N)ccc4OC)ccc3OC)ccc2OC)cc1C(N)=O.

What is the InChIKey of 6-[[(2R)-2-[[5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2R)-1-[3-[[(2R)-1-(3-carbamoyl-4-methoxyanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-methoxypyridine-2-carboxamide?

The InChIKey is IHSNEHRRIPRECX-LPYGTTGFSA-N. The full InChI is InChI=1S/C55H78N22O12/c1-86-38-16-13-28(25-31(38)44(57)78)71-48(82)35(10-6-22-67-53(60)61)73-45(79)33-27-30(15-18-40(33)88-3)72-49(83)36(11-7-23-68-54(62)63)75-51(85)43-41(89-4)19-20-42(76-43)77-50(84)37(12-8-24-69-55(64)65)74-46(80)32-26-29(14-17-39(32)87-2)70-47(81)34(56)9-5-21-66-52(58)59/h13-20,25-27,34-37H,5-12,21-24,56H2,1-4H3,(H2,57,78)(H,70,81)(H,71,82)(H,72,83)(H,73,79)(H,74,80)(H,75,85)(H4,58,59,66)(H4,60,61,67)(H4,62,63,68)(H4,64,65,69)(H,76,77,84)/t34-,35-,36-,37-/m1/s1.

What are the key properties of 6-[[(2R)-2-[[5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2R)-1-[3-[[(2R)-1-(3-carbamoyl-4-methoxyanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-methoxypyridine-2-carboxamide?

6-[[(2R)-2-[[5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2R)-1-[3-[[(2R)-1-(3-carbamoyl-4-methoxyanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-methoxypyridine-2-carboxamide has a molecular weight of 1239.37 g/mol, XLogP of -2.09, 35 rotatable bonds, 17 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(2R)-2-[[5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2R)-1-[3-[[(2R)-1-(3-carbamoyl-4-methoxyanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-methoxypyridine-2-carboxamide is sourced from PubChem (CID 122591470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).