(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[[4-oxo-4-(5-propan-2-yl-3,4,13-triaza-5-azoniatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]-N-(4-methylphenyl)pentanamide

C51H71N10O10+ — CID 164777221

About (2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[[4-oxo-4-(5-propan-2-yl-3,4,13-triaza-5-azoniatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]-N-(4-methylphenyl)pentanamide

(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[[4-oxo-4-(5-propan-2-yl-3,4,13-triaza-5-azoniatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]-N-(4-methylphenyl)pentanamide (PubChem CID 164777221) has the molecular formula C51H71N10O10+ and a molecular weight of 984.19 g/mol. Its IUPAC name is (2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[[4-oxo-4-(5-propan-2-yl-3,4,13-triaza-5-azoniatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]-N-(4-methylphenyl)pentanamide.

Molecular Properties

• Compound Name: (2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[[4-oxo-4-(5-propan-2-yl-3,4,13-triaza-5-azoniatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]-N-(4-methylphenyl)pentanamide
• PubChem CID: 164777221
• Molecular Formula: C51H71N10O10+
• Molecular Weight: 984.19 g/mol
• Exact Mass: 983.53
• IUPAC Name: (2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[[4-oxo-4-(5-propan-2-yl-3,4,13-triaza-5-azoniatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]-N-(4-methylphenyl)pentanamide
• SMILES: Cc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCC(=O)N2Cc3ccccc3-c3n[nH][n+](C(C)C)c3-c3ccccc32)C(C)C)cc1
• InChI: InChI=1S/C51H70N10O10/c1-34(2)46(50(66)56-41(14-10-23-54-51(52)67)49(65)55-38-18-16-36(5)17-19-38)57-44(63)22-25-68-27-29-70-31-32-71-30-28-69-26-24-53-43(62)20-21-45(64)60-33-37-11-6-7-12-39(37)47-48(61(35(3)4)59-58-47)40-13-8-9-15-42(40)60/h6-9,11-13,15-19,34-35,41,46H,10,14,20-33H2,1-5H3,(H7,52,53,54,55,56,57,62,63,65,66,67)/p+1/t41-,46-/m0/s1
• InChIKey: HOKHKSZGWHDXJI-UYKAELIGSA-O
• XLogP: 3.83
• TPSA: 261.31 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 29
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	984.19
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[[4-oxo-4-(5-propan-2-yl-3,4,13-triaza-5-azoniatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]-N-(4-methylphenyl)pentanamide?

The IUPAC name of (2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[[4-oxo-4-(5-propan-2-yl-3,4,13-triaza-5-azoniatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]-N-(4-methylphenyl)pentanamide (CID 164777221) is (2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[[4-oxo-4-(5-propan-2-yl-3,4,13-triaza-5-azoniatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]-N-(4-methylphenyl)pentanamide.

What is the SMILES notation for (2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[[4-oxo-4-(5-propan-2-yl-3,4,13-triaza-5-azoniatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]-N-(4-methylphenyl)pentanamide?

The canonical SMILES for (2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[[4-oxo-4-(5-propan-2-yl-3,4,13-triaza-5-azoniatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]-N-(4-methylphenyl)pentanamide is Cc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCC(=O)N2Cc3ccccc3-c3n[nH][n+](C(C)C)c3-c3ccccc32)C(C)C)cc1.

What is the InChIKey of (2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[[4-oxo-4-(5-propan-2-yl-3,4,13-triaza-5-azoniatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]-N-(4-methylphenyl)pentanamide?

The InChIKey is HOKHKSZGWHDXJI-UYKAELIGSA-O. The full InChI is InChI=1S/C51H70N10O10/c1-34(2)46(50(66)56-41(14-10-23-54-51(52)67)49(65)55-38-18-16-36(5)17-19-38)57-44(63)22-25-68-27-29-70-31-32-71-30-28-69-26-24-53-43(62)20-21-45(64)60-33-37-11-6-7-12-39(37)47-48(61(35(3)4)59-58-47)40-13-8-9-15-42(40)60/h6-9,11-13,15-19,34-35,41,46H,10,14,20-33H2,1-5H3,(H7,52,53,54,55,56,57,62,63,65,66,67)/p+1/t41-,46-/m0/s1.

What are the key properties of (2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[[4-oxo-4-(5-propan-2-yl-3,4,13-triaza-5-azoniatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]-N-(4-methylphenyl)pentanamide?

(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[[4-oxo-4-(5-propan-2-yl-3,4,13-triaza-5-azoniatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]-N-(4-methylphenyl)pentanamide has a molecular weight of 984.19 g/mol, XLogP of 3.83, 29 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[[4-oxo-4-(5-propan-2-yl-3,4,13-triaza-5-azoniatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]-N-(4-methylphenyl)pentanamide is sourced from PubChem (CID 164777221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).