azane;azidomethane;[4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[[(Z)-2,3-diaminoprop-2-enyl]carbamoyl]phenyl] 2,2-dimethylpropanoate;[4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-(prop-2-ynylcarbamoyl)phenyl] 2,2-dimethylpropanoate;methanesulfonate

C119H170N14O26S2 — CID 161492008

About azane;azidomethane;[4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[[(Z)-2,3-diaminoprop-2-enyl]carbamoyl]phenyl] 2,2-dimethylpropanoate;[4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-(prop-2-ynylcarbamoyl)phenyl] 2,2-dimethylpropanoate;methanesulfonate

azane;azidomethane;[4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[[(Z)-2,3-diaminoprop-2-enyl]carbamoyl]phenyl] 2,2-dimethylpropanoate;[4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-(prop-2-ynylcarbamoyl)phenyl] 2,2-dimethylpropanoate;methanesulfonate (PubChem CID 161492008) has the molecular formula C119H170N14O26S2 and a molecular weight of 2276.87 g/mol. Its IUPAC name is azane;azidomethane;[4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[[(Z)-2,3-diaminoprop-2-enyl]carbamoyl]phenyl] 2,2-dimethylpropanoate;[4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-(prop-2-ynylcarbamoyl)phenyl] 2,2-dimethylpropanoate;methanesulfonate.

Molecular Properties

• Compound Name: azane;azidomethane;[4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[[(Z)-2,3-diaminoprop-2-enyl]carbamoyl]phenyl] 2,2-dimethylpropanoate;[4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-(prop-2-ynylcarbamoyl)phenyl] 2,2-dimethylpropanoate;methanesulfonate
• PubChem CID: 161492008
• Molecular Formula: C119H170N14O26S2
• Molecular Weight: 2276.87 g/mol
• Exact Mass: 2275.19
• IUPAC Name: azane;azidomethane;[4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[[(Z)-2,3-diaminoprop-2-enyl]carbamoyl]phenyl] 2,2-dimethylpropanoate;[4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-(prop-2-ynylcarbamoyl)phenyl] 2,2-dimethylpropanoate;methanesulfonate
• SMILES: C#CCNC(=O)c1cc(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)[C@@]3(C)CO3)CCOCC2)ccc1OC(=O)C(C)(C)C.CC(C)C[C@H](NC(=O)C(CCc1ccccc1)CC(=O)C[N+]1(Cc2ccc(OC(=O)C(C)(C)C)c(C(=O)NC/C(N)=C/N)c2)CCOCC1)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1.CN=[N+]=[N-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].N
• InChI: InChI=1S/C58H80N6O10.C58H76N4O10.CH3N3.2CH4O3S.H3N/c1-38(2)27-48(50(66)32-44(29-41-17-13-10-14-18-41)54(69)63-49(28-39(3)4)52(67)58(8)37-73-58)62-53(68)43(21-19-40-15-11-9-12-16-40)31-46(65)36-64(23-25-72-26-24-64)35-42-20-22-51(74-56(71)57(5,6)7)47(30-42)55(70)61-34-45(60)33-59;1-10-25-59-55(68)47-33-43(22-24-51(47)72-56(69)57(6,7)8)36-62(26-28-70-29-27-62)37-46(63)34-44(23-21-41-17-13-11-14-18-41)53(66)60-48(30-39(2)3)50(64)35-45(32-42-19-15-12-16-20-42)54(67)61-49(31-40(4)5)52(65)58(9)38-71-58;1-3-4-2;2*1-5(2,3)4;/h9-18,20,22,30,33,38-39,43-44,48-49H,19,21,23-29,31-32,34-37,59-60H2,1-8H3,(H2-,61,62,63,68,69,70);1,11-20,22,24,33,39-40,44-45,48-49H,21,23,25-32,34-38H2,2-9H3,(H2-,59,60,61,66,67,68);1H3;2*1H3,(H,2,3,4);1H3/b45-33-;;;;;/t43?,44-,48+,49+,58-;44-,45-,48+,49+,58-;;;;/m11..../s1
• InChIKey: LDOVLJTYSLRUGJ-NBRXMGGASA-N
• XLogP: 12.13
• TPSA: 623.34 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 30
• Rotatable Bonds: 55
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2276.87
LogP ≤ 5	12.13
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of azane;azidomethane;[4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[[(Z)-2,3-diaminoprop-2-enyl]carbamoyl]phenyl] 2,2-dimethylpropanoate;[4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-(prop-2-ynylcarbamoyl)phenyl] 2,2-dimethylpropanoate;methanesulfonate?

The IUPAC name of azane;azidomethane;[4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[[(Z)-2,3-diaminoprop-2-enyl]carbamoyl]phenyl] 2,2-dimethylpropanoate;[4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-(prop-2-ynylcarbamoyl)phenyl] 2,2-dimethylpropanoate;methanesulfonate (CID 161492008) is azane;azidomethane;[4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[[(Z)-2,3-diaminoprop-2-enyl]carbamoyl]phenyl] 2,2-dimethylpropanoate;[4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-(prop-2-ynylcarbamoyl)phenyl] 2,2-dimethylpropanoate;methanesulfonate.

What is the SMILES notation for azane;azidomethane;[4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[[(Z)-2,3-diaminoprop-2-enyl]carbamoyl]phenyl] 2,2-dimethylpropanoate;[4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-(prop-2-ynylcarbamoyl)phenyl] 2,2-dimethylpropanoate;methanesulfonate?

The canonical SMILES for azane;azidomethane;[4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[[(Z)-2,3-diaminoprop-2-enyl]carbamoyl]phenyl] 2,2-dimethylpropanoate;[4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-(prop-2-ynylcarbamoyl)phenyl] 2,2-dimethylpropanoate;methanesulfonate is C#CCNC(=O)c1cc(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)[C@@]3(C)CO3)CCOCC2)ccc1OC(=O)C(C)(C)C.CC(C)C[C@H](NC(=O)C(CCc1ccccc1)CC(=O)C[N+]1(Cc2ccc(OC(=O)C(C)(C)C)c(C(=O)NC/C(N)=C/N)c2)CCOCC1)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1.CN=[N+]=[N-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].N.

What is the InChIKey of azane;azidomethane;[4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[[(Z)-2,3-diaminoprop-2-enyl]carbamoyl]phenyl] 2,2-dimethylpropanoate;[4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-(prop-2-ynylcarbamoyl)phenyl] 2,2-dimethylpropanoate;methanesulfonate?

The InChIKey is LDOVLJTYSLRUGJ-NBRXMGGASA-N. The full InChI is InChI=1S/C58H80N6O10.C58H76N4O10.CH3N3.2CH4O3S.H3N/c1-38(2)27-48(50(66)32-44(29-41-17-13-10-14-18-41)54(69)63-49(28-39(3)4)52(67)58(8)37-73-58)62-53(68)43(21-19-40-15-11-9-12-16-40)31-46(65)36-64(23-25-72-26-24-64)35-42-20-22-51(74-56(71)57(5,6)7)47(30-42)55(70)61-34-45(60)33-59;1-10-25-59-55(68)47-33-43(22-24-51(47)72-56(69)57(6,7)8)36-62(26-28-70-29-27-62)37-46(63)34-44(23-21-41-17-13-11-14-18-41)53(66)60-48(30-39(2)3)50(64)35-45(32-42-19-15-12-16-20-42)54(67)61-49(31-40(4)5)52(65)58(9)38-71-58;1-3-4-2;2*1-5(2,3)4;/h9-18,20,22,30,33,38-39,43-44,48-49H,19,21,23-29,31-32,34-37,59-60H2,1-8H3,(H2-,61,62,63,68,69,70);1,11-20,22,24,33,39-40,44-45,48-49H,21,23,25-32,34-38H2,2-9H3,(H2-,59,60,61,66,67,68);1H3;2*1H3,(H,2,3,4);1H3/b45-33-;;;;;/t43?,44-,48+,49+,58-;44-,45-,48+,49+,58-;;;;/m11..../s1.

What are the key properties of azane;azidomethane;[4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[[(Z)-2,3-diaminoprop-2-enyl]carbamoyl]phenyl] 2,2-dimethylpropanoate;[4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-(prop-2-ynylcarbamoyl)phenyl] 2,2-dimethylpropanoate;methanesulfonate?

azane;azidomethane;[4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[[(Z)-2,3-diaminoprop-2-enyl]carbamoyl]phenyl] 2,2-dimethylpropanoate;[4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-(prop-2-ynylcarbamoyl)phenyl] 2,2-dimethylpropanoate;methanesulfonate has a molecular weight of 2276.87 g/mol, XLogP of 12.13, 55 rotatable bonds, 9 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for azane;azidomethane;[4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[[(Z)-2,3-diaminoprop-2-enyl]carbamoyl]phenyl] 2,2-dimethylpropanoate;[4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-(prop-2-ynylcarbamoyl)phenyl] 2,2-dimethylpropanoate;methanesulfonate is sourced from PubChem (CID 161492008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).