[2-[(Z)-2-amino-3-[amino(methyl)amino]prop-2-enoxy]-4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]phenyl] acetate;methanesulfonate

C57H82N6O12S — CID 161259633

About [2-[(Z)-2-amino-3-[amino(methyl)amino]prop-2-enoxy]-4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]phenyl] acetate;methanesulfonate

[2-[(Z)-2-amino-3-[amino(methyl)amino]prop-2-enoxy]-4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]phenyl] acetate;methanesulfonate (PubChem CID 161259633) has the molecular formula C57H82N6O12S and a molecular weight of 1075.38 g/mol. Its IUPAC name is [2-[(Z)-2-amino-3-[amino(methyl)amino]prop-2-enoxy]-4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]phenyl] acetate;methanesulfonate.

Molecular Properties

• Compound Name: [2-[(Z)-2-amino-3-[amino(methyl)amino]prop-2-enoxy]-4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]phenyl] acetate;methanesulfonate
• PubChem CID: 161259633
• Molecular Formula: C57H82N6O12S
• Molecular Weight: 1075.38 g/mol
• Exact Mass: 1074.57
• IUPAC Name: [2-[(Z)-2-amino-3-[amino(methyl)amino]prop-2-enoxy]-4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]phenyl] acetate;methanesulfonate
• SMILES: CC(=O)Oc1ccc(C[N+]2(CC(=O)C[C@@H](CCc3ccccc3)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](Cc3ccccc3)C(=O)N[C@@H](CC(C)C)C(=O)C3(C)CC3)CCOCC2)cc1OC/C(N)=C/N(C)N.CS(=O)(=O)[O-]
• InChI: InChI=1S/C56H78N6O9.CH4O3S/c1-38(2)28-48(50(65)33-45(30-42-16-12-9-13-17-42)55(68)60-49(29-39(3)4)53(66)56(6)22-23-56)59-54(67)44(20-18-41-14-10-8-11-15-41)32-47(64)36-62(24-26-69-27-25-62)35-43-19-21-51(71-40(5)63)52(31-43)70-37-46(57)34-61(7)58;1-5(2,3)4/h8-17,19,21,31,34,38-39,44-45,48-49H,18,20,22-30,32-33,35-37,57-58H2,1-7H3,(H-,59,60,67,68);1H3,(H,2,3,4)/b46-34-;/t44-,45-,48+,49+;/m1./s1
• InChIKey: ADUMDKGLTPPUJB-GCXAKXPISA-N
• XLogP: 5.56
• TPSA: 266.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 29
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1075.38
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-2-amino-3-[amino(methyl)amino]prop-2-enoxy]-4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]phenyl] acetate;methanesulfonate?

The IUPAC name of [2-[(Z)-2-amino-3-[amino(methyl)amino]prop-2-enoxy]-4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]phenyl] acetate;methanesulfonate (CID 161259633) is [2-[(Z)-2-amino-3-[amino(methyl)amino]prop-2-enoxy]-4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]phenyl] acetate;methanesulfonate.

What is the SMILES notation for [2-[(Z)-2-amino-3-[amino(methyl)amino]prop-2-enoxy]-4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]phenyl] acetate;methanesulfonate?

The canonical SMILES for [2-[(Z)-2-amino-3-[amino(methyl)amino]prop-2-enoxy]-4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]phenyl] acetate;methanesulfonate is CC(=O)Oc1ccc(C[N+]2(CC(=O)C[C@@H](CCc3ccccc3)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](Cc3ccccc3)C(=O)N[C@@H](CC(C)C)C(=O)C3(C)CC3)CCOCC2)cc1OC/C(N)=C/N(C)N.CS(=O)(=O)[O-].

What is the InChIKey of [2-[(Z)-2-amino-3-[amino(methyl)amino]prop-2-enoxy]-4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]phenyl] acetate;methanesulfonate?

The InChIKey is ADUMDKGLTPPUJB-GCXAKXPISA-N. The full InChI is InChI=1S/C56H78N6O9.CH4O3S/c1-38(2)28-48(50(65)33-45(30-42-16-12-9-13-17-42)55(68)60-49(29-39(3)4)53(66)56(6)22-23-56)59-54(67)44(20-18-41-14-10-8-11-15-41)32-47(64)36-62(24-26-69-27-25-62)35-43-19-21-51(71-40(5)63)52(31-43)70-37-46(57)34-61(7)58;1-5(2,3)4/h8-17,19,21,31,34,38-39,44-45,48-49H,18,20,22-30,32-33,35-37,57-58H2,1-7H3,(H-,59,60,67,68);1H3,(H,2,3,4)/b46-34-;/t44-,45-,48+,49+;/m1./s1.

What are the key properties of [2-[(Z)-2-amino-3-[amino(methyl)amino]prop-2-enoxy]-4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]phenyl] acetate;methanesulfonate?

[2-[(Z)-2-amino-3-[amino(methyl)amino]prop-2-enoxy]-4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]phenyl] acetate;methanesulfonate has a molecular weight of 1075.38 g/mol, XLogP of 5.56, 29 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-2-amino-3-[amino(methyl)amino]prop-2-enoxy]-4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]phenyl] acetate;methanesulfonate is sourced from PubChem (CID 161259633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).