3-[[(2R)-2-[[5-[[(2R)-2-[[5-[[(2R)-2-[[5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methoxybenzamide

C56H79N21O12 — CID 89215303

About 3-[[(2R)-2-[[5-[[(2R)-2-[[5-[[(2R)-2-[[5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methoxybenzamide

3-[[(2R)-2-[[5-[[(2R)-2-[[5-[[(2R)-2-[[5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methoxybenzamide (PubChem CID 89215303) has the molecular formula C56H79N21O12 and a molecular weight of 1238.38 g/mol. Its IUPAC name is 3-[[(2R)-2-[[5-[[(2R)-2-[[5-[[(2R)-2-[[5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methoxybenzamide.

Molecular Properties

• Compound Name: 3-[[(2R)-2-[[5-[[(2R)-2-[[5-[[(2R)-2-[[5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methoxybenzamide
• PubChem CID: 89215303
• Molecular Formula: C56H79N21O12
• Molecular Weight: 1238.38 g/mol
• Exact Mass: 1237.62
• IUPAC Name: 3-[[(2R)-2-[[5-[[(2R)-2-[[5-[[(2R)-2-[[5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methoxybenzamide
• SMILES: COc1ccc(C(N)=O)cc1NC(=O)[C@@H](CCCN=C(N)N)NC(=O)c1cc(NC(=O)[C@@H](CCCN=C(N)N)NC(=O)c2cc(NC(=O)[C@@H](CCCN=C(N)N)NC(=O)c3cc(NC(=O)[C@H](N)CCCN=C(N)N)ccc3OC)ccc2OC)ccc1OC
• InChI: InChI=1S/C56H79N21O12/c1-86-41-18-14-30(71-49(82)36(57)9-5-21-67-53(59)60)26-33(41)46(79)74-37(10-6-22-68-54(61)62)50(83)72-31-15-19-42(87-2)34(27-31)47(80)75-38(11-7-23-69-55(63)64)51(84)73-32-16-20-43(88-3)35(28-32)48(81)76-39(12-8-24-70-56(65)66)52(85)77-40-25-29(45(58)78)13-17-44(40)89-4/h13-20,25-28,36-39H,5-12,21-24,57H2,1-4H3,(H2,58,78)(H,71,82)(H,72,83)(H,73,84)(H,74,79)(H,75,80)(H,76,81)(H,77,85)(H4,59,60,67)(H4,61,62,68)(H4,63,64,69)(H4,65,66,70)/t36-,37-,38-,39-/m1/s1
• InChIKey: HHNOUPWJTYYLTB-WRCAVZGJSA-N
• XLogP: -1.49
• TPSA: 567.33 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 17
• Rotatable Bonds: 35
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1238.38
LogP ≤ 5	-1.49
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 3-[[(2R)-2-[[5-[[(2R)-2-[[5-[[(2R)-2-[[5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methoxybenzamide?

The IUPAC name of 3-[[(2R)-2-[[5-[[(2R)-2-[[5-[[(2R)-2-[[5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methoxybenzamide (CID 89215303) is 3-[[(2R)-2-[[5-[[(2R)-2-[[5-[[(2R)-2-[[5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methoxybenzamide.

What is the SMILES notation for 3-[[(2R)-2-[[5-[[(2R)-2-[[5-[[(2R)-2-[[5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methoxybenzamide?

The canonical SMILES for 3-[[(2R)-2-[[5-[[(2R)-2-[[5-[[(2R)-2-[[5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methoxybenzamide is COc1ccc(C(N)=O)cc1NC(=O)[C@@H](CCCN=C(N)N)NC(=O)c1cc(NC(=O)[C@@H](CCCN=C(N)N)NC(=O)c2cc(NC(=O)[C@@H](CCCN=C(N)N)NC(=O)c3cc(NC(=O)[C@H](N)CCCN=C(N)N)ccc3OC)ccc2OC)ccc1OC.

What is the InChIKey of 3-[[(2R)-2-[[5-[[(2R)-2-[[5-[[(2R)-2-[[5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methoxybenzamide?

The InChIKey is HHNOUPWJTYYLTB-WRCAVZGJSA-N. The full InChI is InChI=1S/C56H79N21O12/c1-86-41-18-14-30(71-49(82)36(57)9-5-21-67-53(59)60)26-33(41)46(79)74-37(10-6-22-68-54(61)62)50(83)72-31-15-19-42(87-2)34(27-31)47(80)75-38(11-7-23-69-55(63)64)51(84)73-32-16-20-43(88-3)35(28-32)48(81)76-39(12-8-24-70-56(65)66)52(85)77-40-25-29(45(58)78)13-17-44(40)89-4/h13-20,25-28,36-39H,5-12,21-24,57H2,1-4H3,(H2,58,78)(H,71,82)(H,72,83)(H,73,84)(H,74,79)(H,75,80)(H,76,81)(H,77,85)(H4,59,60,67)(H4,61,62,68)(H4,63,64,69)(H4,65,66,70)/t36-,37-,38-,39-/m1/s1.

What are the key properties of 3-[[(2R)-2-[[5-[[(2R)-2-[[5-[[(2R)-2-[[5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methoxybenzamide?

3-[[(2R)-2-[[5-[[(2R)-2-[[5-[[(2R)-2-[[5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methoxybenzamide has a molecular weight of 1238.38 g/mol, XLogP of -1.49, 35 rotatable bonds, 17 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R)-2-[[5-[[(2R)-2-[[5-[[(2R)-2-[[5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methoxybenzamide is sourced from PubChem (CID 89215303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).