5-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[6-(carbamoylamino)-1-[3-[[1-[3-[[1-(3-carbamoyl-4-methoxyanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]-2-methoxybenzamide

C57H80N20O13 — CID 123291343

About 5-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[6-(carbamoylamino)-1-[3-[[1-[3-[[1-(3-carbamoyl-4-methoxyanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]-2-methoxybenzamide

5-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[6-(carbamoylamino)-1-[3-[[1-[3-[[1-(3-carbamoyl-4-methoxyanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]-2-methoxybenzamide (PubChem CID 123291343) has the molecular formula C57H80N20O13 and a molecular weight of 1253.39 g/mol. Its IUPAC name is 5-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[6-(carbamoylamino)-1-[3-[[1-[3-[[1-(3-carbamoyl-4-methoxyanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]-2-methoxybenzamide.

Molecular Properties

• Compound Name: 5-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[6-(carbamoylamino)-1-[3-[[1-[3-[[1-(3-carbamoyl-4-methoxyanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]-2-methoxybenzamide
• PubChem CID: 123291343
• Molecular Formula: C57H80N20O13
• Molecular Weight: 1253.39 g/mol
• Exact Mass: 1252.62
• IUPAC Name: 5-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[6-(carbamoylamino)-1-[3-[[1-[3-[[1-(3-carbamoyl-4-methoxyanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]-2-methoxybenzamide
• SMILES: COc1ccc(NC(=O)C(CCCN=C(N)N)NC(=O)c2cc(NC(=O)C(CCCN=C(N)N)NC(=O)c3cc(NC(=O)C(CCCCNC(N)=O)NC(=O)c4cc(NC(=O)C(N)CCCN=C(N)N)ccc4OC)ccc3OC)ccc2OC)cc1C(N)=O
• InChI: InChI=1S/C57H80N20O13/c1-87-42-18-14-30(26-34(42)46(59)78)72-52(84)40(12-8-24-68-55(62)63)76-48(80)37-29-33(17-21-45(37)90-4)74-53(85)41(13-9-25-69-56(64)65)77-49(81)36-28-32(16-20-44(36)89-3)73-51(83)39(11-5-6-22-70-57(66)86)75-47(79)35-27-31(15-19-43(35)88-2)71-50(82)38(58)10-7-23-67-54(60)61/h14-21,26-29,38-41H,5-13,22-25,58H2,1-4H3,(H2,59,78)(H,71,82)(H,72,84)(H,73,83)(H,74,85)(H,75,79)(H,76,80)(H,77,81)(H4,60,61,67)(H4,62,63,68)(H4,64,65,69)(H3,66,70,86)
• InChIKey: MRTZJZNBIPMXTJ-UHFFFAOYSA-N
• XLogP: -0.70
• TPSA: 558.05 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 17
• Rotatable Bonds: 36
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1253.39
LogP ≤ 5	-0.70
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	17

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-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[6-(carbamoylamino)-1-[3-[[1-[3-[[1-(3-carbamoyl-4-methoxyanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]-2-methoxybenzamide?

The IUPAC name of 5-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[6-(carbamoylamino)-1-[3-[[1-[3-[[1-(3-carbamoyl-4-methoxyanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]-2-methoxybenzamide (CID 123291343) is 5-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[6-(carbamoylamino)-1-[3-[[1-[3-[[1-(3-carbamoyl-4-methoxyanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]-2-methoxybenzamide.

What is the SMILES notation for 5-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[6-(carbamoylamino)-1-[3-[[1-[3-[[1-(3-carbamoyl-4-methoxyanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]-2-methoxybenzamide?

The canonical SMILES for 5-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[6-(carbamoylamino)-1-[3-[[1-[3-[[1-(3-carbamoyl-4-methoxyanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]-2-methoxybenzamide is COc1ccc(NC(=O)C(CCCN=C(N)N)NC(=O)c2cc(NC(=O)C(CCCN=C(N)N)NC(=O)c3cc(NC(=O)C(CCCCNC(N)=O)NC(=O)c4cc(NC(=O)C(N)CCCN=C(N)N)ccc4OC)ccc3OC)ccc2OC)cc1C(N)=O.

What is the InChIKey of 5-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[6-(carbamoylamino)-1-[3-[[1-[3-[[1-(3-carbamoyl-4-methoxyanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]-2-methoxybenzamide?

The InChIKey is MRTZJZNBIPMXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H80N20O13/c1-87-42-18-14-30(26-34(42)46(59)78)72-52(84)40(12-8-24-68-55(62)63)76-48(80)37-29-33(17-21-45(37)90-4)74-53(85)41(13-9-25-69-56(64)65)77-49(81)36-28-32(16-20-44(36)89-3)73-51(83)39(11-5-6-22-70-57(66)86)75-47(79)35-27-31(15-19-43(35)88-2)71-50(82)38(58)10-7-23-67-54(60)61/h14-21,26-29,38-41H,5-13,22-25,58H2,1-4H3,(H2,59,78)(H,71,82)(H,72,84)(H,73,83)(H,74,85)(H,75,79)(H,76,80)(H,77,81)(H4,60,61,67)(H4,62,63,68)(H4,64,65,69)(H3,66,70,86).

What are the key properties of 5-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[6-(carbamoylamino)-1-[3-[[1-[3-[[1-(3-carbamoyl-4-methoxyanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]-2-methoxybenzamide?

5-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[6-(carbamoylamino)-1-[3-[[1-[3-[[1-(3-carbamoyl-4-methoxyanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]-2-methoxybenzamide has a molecular weight of 1253.39 g/mol, XLogP of -0.70, 36 rotatable bonds, 17 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[6-(carbamoylamino)-1-[3-[[1-[3-[[1-(3-carbamoyl-4-methoxyanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]-2-methoxybenzamide is sourced from PubChem (CID 123291343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).