[[N'-[(4S)-4-[[2-(3-chlorophenyl)acetyl]amino]-5-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-5-oxopentyl]carbamimidoyl]amino]-methyl-oxoazanium

C30H47BClN6O5+ — CID 90088231

About [[N'-[(4S)-4-[[2-(3-chlorophenyl)acetyl]amino]-5-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-5-oxopentyl]carbamimidoyl]amino]-methyl-oxoazanium

[[N'-[(4S)-4-[[2-(3-chlorophenyl)acetyl]amino]-5-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-5-oxopentyl]carbamimidoyl]amino]-methyl-oxoazanium (PubChem CID 90088231) has the molecular formula C30H47BClN6O5+ and a molecular weight of 618.01 g/mol. Its IUPAC name is [[N'-[(4S)-4-[[2-(3-chlorophenyl)acetyl]amino]-5-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-5-oxopentyl]carbamimidoyl]amino]-methyl-oxoazanium.

Molecular Properties

• Compound Name: [[N'-[(4S)-4-[[2-(3-chlorophenyl)acetyl]amino]-5-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-5-oxopentyl]carbamimidoyl]amino]-methyl-oxoazanium
• PubChem CID: 90088231
• Molecular Formula: C30H47BClN6O5+
• Molecular Weight: 618.01 g/mol
• Exact Mass: 617.34
• IUPAC Name: [[N'-[(4S)-4-[[2-(3-chlorophenyl)acetyl]amino]-5-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-5-oxopentyl]carbamimidoyl]amino]-methyl-oxoazanium
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCC/N=C(\N)N[N+](C)=O)NC(=O)Cc1cccc(Cl)c1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
• InChI: InChI=1S/C30H46BClN6O5/c1-18(2)13-25(31-42-24-17-20-16-23(29(20,3)4)30(24,5)43-31)36-27(40)22(11-8-12-34-28(33)37-38(6)41)35-26(39)15-19-9-7-10-21(32)14-19/h7,9-10,14,18,20,22-25H,8,11-13,15-17H2,1-6H3,(H4-,33,34,35,36,37,39,40,41)/p+1/t20-,22-,23-,24+,25-,30-/m0/s1
• InChIKey: WXPCIIRRXZIBNY-CTRRYSJMSA-O
• XLogP: 3.17
• TPSA: 147.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.01
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[N'-[(4S)-4-[[2-(3-chlorophenyl)acetyl]amino]-5-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-5-oxopentyl]carbamimidoyl]amino]-methyl-oxoazanium?

The IUPAC name of [[N'-[(4S)-4-[[2-(3-chlorophenyl)acetyl]amino]-5-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-5-oxopentyl]carbamimidoyl]amino]-methyl-oxoazanium (CID 90088231) is [[N'-[(4S)-4-[[2-(3-chlorophenyl)acetyl]amino]-5-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-5-oxopentyl]carbamimidoyl]amino]-methyl-oxoazanium.

What is the SMILES notation for [[N'-[(4S)-4-[[2-(3-chlorophenyl)acetyl]amino]-5-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-5-oxopentyl]carbamimidoyl]amino]-methyl-oxoazanium?

The canonical SMILES for [[N'-[(4S)-4-[[2-(3-chlorophenyl)acetyl]amino]-5-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-5-oxopentyl]carbamimidoyl]amino]-methyl-oxoazanium is CC(C)C[C@H](NC(=O)[C@H](CCC/N=C(\N)N[N+](C)=O)NC(=O)Cc1cccc(Cl)c1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.

What is the InChIKey of [[N'-[(4S)-4-[[2-(3-chlorophenyl)acetyl]amino]-5-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-5-oxopentyl]carbamimidoyl]amino]-methyl-oxoazanium?

The InChIKey is WXPCIIRRXZIBNY-CTRRYSJMSA-O. The full InChI is InChI=1S/C30H46BClN6O5/c1-18(2)13-25(31-42-24-17-20-16-23(29(20,3)4)30(24,5)43-31)36-27(40)22(11-8-12-34-28(33)37-38(6)41)35-26(39)15-19-9-7-10-21(32)14-19/h7,9-10,14,18,20,22-25H,8,11-13,15-17H2,1-6H3,(H4-,33,34,35,36,37,39,40,41)/p+1/t20-,22-,23-,24+,25-,30-/m0/s1.

What are the key properties of [[N'-[(4S)-4-[[2-(3-chlorophenyl)acetyl]amino]-5-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-5-oxopentyl]carbamimidoyl]amino]-methyl-oxoazanium?

[[N'-[(4S)-4-[[2-(3-chlorophenyl)acetyl]amino]-5-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-5-oxopentyl]carbamimidoyl]amino]-methyl-oxoazanium has a molecular weight of 618.01 g/mol, XLogP of 3.17, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [[N'-[(4S)-4-[[2-(3-chlorophenyl)acetyl]amino]-5-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-5-oxopentyl]carbamimidoyl]amino]-methyl-oxoazanium is sourced from PubChem (CID 90088231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).