5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2R)-1-[3-[[(2R)-1-[3-[[(2R)-1-(3-carbamoyl-4-methoxyanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]anilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-hydroxyanilino]-5-[[(1S)-1,2-diaminoethyl]amino]-1-oxopentan-2-yl]-2-hydroxybenzamide

C54H77N21O11 — CID 131994591

About 5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2R)-1-[3-[[(2R)-1-[3-[[(2R)-1-(3-carbamoyl-4-methoxyanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]anilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-hydroxyanilino]-5-[[(1S)-1,2-diaminoethyl]amino]-1-oxopentan-2-yl]-2-hydroxybenzamide

5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2R)-1-[3-[[(2R)-1-[3-[[(2R)-1-(3-carbamoyl-4-methoxyanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]anilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-hydroxyanilino]-5-[[(1S)-1,2-diaminoethyl]amino]-1-oxopentan-2-yl]-2-hydroxybenzamide (PubChem CID 131994591) has the molecular formula C54H77N21O11 and a molecular weight of 1196.35 g/mol. Its IUPAC name is 5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2R)-1-[3-[[(2R)-1-[3-[[(2R)-1-(3-carbamoyl-4-methoxyanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]anilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-hydroxyanilino]-5-[[(1S)-1,2-diaminoethyl]amino]-1-oxopentan-2-yl]-2-hydroxybenzamide.

Molecular Properties

• Compound Name: 5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2R)-1-[3-[[(2R)-1-[3-[[(2R)-1-(3-carbamoyl-4-methoxyanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]anilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-hydroxyanilino]-5-[[(1S)-1,2-diaminoethyl]amino]-1-oxopentan-2-yl]-2-hydroxybenzamide
• PubChem CID: 131994591
• Molecular Formula: C54H77N21O11
• Molecular Weight: 1196.35 g/mol
• Exact Mass: 1195.61
• IUPAC Name: 5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2R)-1-[3-[[(2R)-1-[3-[[(2R)-1-(3-carbamoyl-4-methoxyanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]anilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-hydroxyanilino]-5-[[(1S)-1,2-diaminoethyl]amino]-1-oxopentan-2-yl]-2-hydroxybenzamide
• SMILES: COc1ccc(NC(=O)[C@@H](CCCN=C(N)N)NC(=O)c2cccc(NC(=O)[C@@H](CCCN=C(N)N)NC(=O)c3cc(NC(=O)[C@@H](CCCN[C@H](N)CN)NC(=O)c4cc(NC(=O)[C@H](N)CCCN=C(N)N)ccc4O)ccc3O)c2)cc1C(N)=O
• InChI: InChI=1S/C54H77N21O11/c1-86-42-18-15-32(26-35(42)44(58)78)72-49(83)37(11-5-21-67-53(61)62)73-45(79)28-7-2-8-29(23-28)70-50(84)39(12-6-22-68-54(63)64)75-47(81)34-25-31(14-17-41(34)77)71-51(85)38(10-4-19-65-43(57)27-55)74-46(80)33-24-30(13-16-40(33)76)69-48(82)36(56)9-3-20-66-52(59)60/h2,7-8,13-18,23-26,36-39,43,65,76-77H,3-6,9-12,19-22,27,55-57H2,1H3,(H2,58,78)(H,69,82)(H,70,84)(H,71,85)(H,72,83)(H,73,79)(H,74,80)(H,75,81)(H4,59,60,66)(H4,61,62,67)(H4,63,64,68)/t36-,37-,38-,39-,43+/m1/s1
• InChIKey: YEMVLNURGGIKBS-IVQSPXHRSA-N
• XLogP: -2.54
• TPSA: 579.77 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 18
• Rotatable Bonds: 34
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1196.35
LogP ≤ 5	-2.54
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', '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-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2R)-1-[3-[[(2R)-1-[3-[[(2R)-1-(3-carbamoyl-4-methoxyanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]anilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-hydroxyanilino]-5-[[(1S)-1,2-diaminoethyl]amino]-1-oxopentan-2-yl]-2-hydroxybenzamide?

The IUPAC name of 5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2R)-1-[3-[[(2R)-1-[3-[[(2R)-1-(3-carbamoyl-4-methoxyanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]anilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-hydroxyanilino]-5-[[(1S)-1,2-diaminoethyl]amino]-1-oxopentan-2-yl]-2-hydroxybenzamide (CID 131994591) is 5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2R)-1-[3-[[(2R)-1-[3-[[(2R)-1-(3-carbamoyl-4-methoxyanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]anilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-hydroxyanilino]-5-[[(1S)-1,2-diaminoethyl]amino]-1-oxopentan-2-yl]-2-hydroxybenzamide.

What is the SMILES notation for 5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2R)-1-[3-[[(2R)-1-[3-[[(2R)-1-(3-carbamoyl-4-methoxyanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]anilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-hydroxyanilino]-5-[[(1S)-1,2-diaminoethyl]amino]-1-oxopentan-2-yl]-2-hydroxybenzamide?

The canonical SMILES for 5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2R)-1-[3-[[(2R)-1-[3-[[(2R)-1-(3-carbamoyl-4-methoxyanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]anilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-hydroxyanilino]-5-[[(1S)-1,2-diaminoethyl]amino]-1-oxopentan-2-yl]-2-hydroxybenzamide is COc1ccc(NC(=O)[C@@H](CCCN=C(N)N)NC(=O)c2cccc(NC(=O)[C@@H](CCCN=C(N)N)NC(=O)c3cc(NC(=O)[C@@H](CCCN[C@H](N)CN)NC(=O)c4cc(NC(=O)[C@H](N)CCCN=C(N)N)ccc4O)ccc3O)c2)cc1C(N)=O.

What is the InChIKey of 5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2R)-1-[3-[[(2R)-1-[3-[[(2R)-1-(3-carbamoyl-4-methoxyanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]anilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-hydroxyanilino]-5-[[(1S)-1,2-diaminoethyl]amino]-1-oxopentan-2-yl]-2-hydroxybenzamide?

The InChIKey is YEMVLNURGGIKBS-IVQSPXHRSA-N. The full InChI is InChI=1S/C54H77N21O11/c1-86-42-18-15-32(26-35(42)44(58)78)72-49(83)37(11-5-21-67-53(61)62)73-45(79)28-7-2-8-29(23-28)70-50(84)39(12-6-22-68-54(63)64)75-47(81)34-25-31(14-17-41(34)77)71-51(85)38(10-4-19-65-43(57)27-55)74-46(80)33-24-30(13-16-40(33)76)69-48(82)36(56)9-3-20-66-52(59)60/h2,7-8,13-18,23-26,36-39,43,65,76-77H,3-6,9-12,19-22,27,55-57H2,1H3,(H2,58,78)(H,69,82)(H,70,84)(H,71,85)(H,72,83)(H,73,79)(H,74,80)(H,75,81)(H4,59,60,66)(H4,61,62,67)(H4,63,64,68)/t36-,37-,38-,39-,43+/m1/s1.

What are the key properties of 5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2R)-1-[3-[[(2R)-1-[3-[[(2R)-1-(3-carbamoyl-4-methoxyanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]anilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-hydroxyanilino]-5-[[(1S)-1,2-diaminoethyl]amino]-1-oxopentan-2-yl]-2-hydroxybenzamide?

5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2R)-1-[3-[[(2R)-1-[3-[[(2R)-1-(3-carbamoyl-4-methoxyanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]anilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-hydroxyanilino]-5-[[(1S)-1,2-diaminoethyl]amino]-1-oxopentan-2-yl]-2-hydroxybenzamide has a molecular weight of 1196.35 g/mol, XLogP of -2.54, 34 rotatable bonds, 20 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2R)-1-[3-[[(2R)-1-[3-[[(2R)-1-(3-carbamoyl-4-methoxyanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]anilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-hydroxyanilino]-5-[[(1S)-1,2-diaminoethyl]amino]-1-oxopentan-2-yl]-2-hydroxybenzamide is sourced from PubChem (CID 131994591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).