[4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl-[2-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]propyl]-dimethylazanium

C46H62N9O6+ — CID 176856124

About [4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl-[2-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]propyl]-dimethylazanium

[4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl-[2-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]propyl]-dimethylazanium (PubChem CID 176856124) has the molecular formula C46H62N9O6+ and a molecular weight of 837.06 g/mol. Its IUPAC name is [4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl-[2-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]propyl]-dimethylazanium.

Molecular Properties

• Compound Name: [4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl-[2-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]propyl]-dimethylazanium
• PubChem CID: 176856124
• Molecular Formula: C46H62N9O6+
• Molecular Weight: 837.06 g/mol
• Exact Mass: 836.48
• IUPAC Name: [4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl-[2-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]propyl]-dimethylazanium
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2C(C)C[N+](C)(C)Cc1ccc(NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(C)C)C(C)C)cc1
• InChI: InChI=1S/C46H61N9O6/c1-9-46(60)34-21-37-40-32(22-54(37)43(58)33(34)25-61-44(46)59)38(31-13-10-11-14-35(31)52-40)28(6)23-55(7,8)24-29-16-18-30(19-17-29)51-41(56)36(15-12-20-49-45(47)48)53-42(57)39(26(2)3)50-27(4)5/h10-11,13-14,16-19,21,26-28,36,39,50,60H,9,12,15,20,22-25H2,1-8H3,(H5-,47,48,49,51,53,56,57)/p+1/t28?,36-,39-,46-/m0/s1
• InChIKey: VHUUUTYDQQWDFV-NYDZKGGHSA-O
• XLogP: 3.96
• TPSA: 216.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.06
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl-[2-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]propyl]-dimethylazanium?

The IUPAC name of [4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl-[2-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]propyl]-dimethylazanium (CID 176856124) is [4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl-[2-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]propyl]-dimethylazanium.

What is the SMILES notation for [4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl-[2-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]propyl]-dimethylazanium?

The canonical SMILES for [4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl-[2-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]propyl]-dimethylazanium is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2C(C)C[N+](C)(C)Cc1ccc(NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(C)C)C(C)C)cc1.

What is the InChIKey of [4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl-[2-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]propyl]-dimethylazanium?

The InChIKey is VHUUUTYDQQWDFV-NYDZKGGHSA-O. The full InChI is InChI=1S/C46H61N9O6/c1-9-46(60)34-21-37-40-32(22-54(37)43(58)33(34)25-61-44(46)59)38(31-13-10-11-14-35(31)52-40)28(6)23-55(7,8)24-29-16-18-30(19-17-29)51-41(56)36(15-12-20-49-45(47)48)53-42(57)39(26(2)3)50-27(4)5/h10-11,13-14,16-19,21,26-28,36,39,50,60H,9,12,15,20,22-25H2,1-8H3,(H5-,47,48,49,51,53,56,57)/p+1/t28?,36-,39-,46-/m0/s1.

What are the key properties of [4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl-[2-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]propyl]-dimethylazanium?

[4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl-[2-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]propyl]-dimethylazanium has a molecular weight of 837.06 g/mol, XLogP of 3.96, 17 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl-[2-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]propyl]-dimethylazanium is sourced from PubChem (CID 176856124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).