2-[[2-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[3-[5-(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)pentylamino]-3-oxopropyl]phenyl]pentanamide

C50H68N11O8+ — CID 164828677

About 2-[[2-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[3-[5-(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)pentylamino]-3-oxopropyl]phenyl]pentanamide

2-[[2-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[3-[5-(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)pentylamino]-3-oxopropyl]phenyl]pentanamide (PubChem CID 164828677) has the molecular formula C50H68N11O8+ and a molecular weight of 951.16 g/mol. Its IUPAC name is 2-[[2-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[3-[5-(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)pentylamino]-3-oxopropyl]phenyl]pentanamide.

Molecular Properties

• Compound Name: 2-[[2-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[3-[5-(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)pentylamino]-3-oxopropyl]phenyl]pentanamide
• PubChem CID: 164828677
• Molecular Formula: C50H68N11O8+
• Molecular Weight: 951.16 g/mol
• Exact Mass: 950.52
• IUPAC Name: 2-[[2-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[3-[5-(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)pentylamino]-3-oxopropyl]phenyl]pentanamide
• SMILES: Cc1c2cc[n+](CCCCCNC(=O)CCc3ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)COCCOCCOCCN=[N+]=[N-])C(C)C)cc3)cc2c(C)c2c1[nH]c1ccccc12
• InChI: InChI=1S/C50H67N11O8/c1-33(2)46(59-44(63)32-69-30-29-68-28-27-67-26-23-55-60-52)49(65)58-42(13-10-22-54-50(51)66)48(64)56-37-17-14-36(15-18-37)16-19-43(62)53-21-8-5-9-24-61-25-20-38-35(4)47-45(34(3)40(38)31-61)39-11-6-7-12-41(39)57-47/h6-7,11-12,14-15,17-18,20,25,31,33,42,46H,5,8-10,13,16,19,21-24,26-30,32H2,1-4H3,(H7,51,53,54,56,58,59,62,63,64,65,66)/p+1
• InChIKey: HISIRASORMJWDJ-UHFFFAOYSA-O
• XLogP: 5.67
• TPSA: 267.64 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 30
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	951.16
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[3-[5-(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)pentylamino]-3-oxopropyl]phenyl]pentanamide?

The IUPAC name of 2-[[2-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[3-[5-(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)pentylamino]-3-oxopropyl]phenyl]pentanamide (CID 164828677) is 2-[[2-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[3-[5-(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)pentylamino]-3-oxopropyl]phenyl]pentanamide.

What is the SMILES notation for 2-[[2-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[3-[5-(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)pentylamino]-3-oxopropyl]phenyl]pentanamide?

The canonical SMILES for 2-[[2-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[3-[5-(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)pentylamino]-3-oxopropyl]phenyl]pentanamide is Cc1c2cc[n+](CCCCCNC(=O)CCc3ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)COCCOCCOCCN=[N+]=[N-])C(C)C)cc3)cc2c(C)c2c1[nH]c1ccccc12.

What is the InChIKey of 2-[[2-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[3-[5-(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)pentylamino]-3-oxopropyl]phenyl]pentanamide?

The InChIKey is HISIRASORMJWDJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C50H67N11O8/c1-33(2)46(59-44(63)32-69-30-29-68-28-27-67-26-23-55-60-52)49(65)58-42(13-10-22-54-50(51)66)48(64)56-37-17-14-36(15-18-37)16-19-43(62)53-21-8-5-9-24-61-25-20-38-35(4)47-45(34(3)40(38)31-61)39-11-6-7-12-41(39)57-47/h6-7,11-12,14-15,17-18,20,25,31,33,42,46H,5,8-10,13,16,19,21-24,26-30,32H2,1-4H3,(H7,51,53,54,56,58,59,62,63,64,65,66)/p+1.

What are the key properties of 2-[[2-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[3-[5-(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)pentylamino]-3-oxopropyl]phenyl]pentanamide?

2-[[2-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[3-[5-(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)pentylamino]-3-oxopropyl]phenyl]pentanamide has a molecular weight of 951.16 g/mol, XLogP of 5.67, 30 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[3-[5-(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)pentylamino]-3-oxopropyl]phenyl]pentanamide is sourced from PubChem (CID 164828677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).