[(5S)-5-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[10-[[(19R)-19-ethyl-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-19-yl]oxy]-10-oxodecanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carboxypentyl]azanium

C54H81N10O11+ — CID 176677113

About [(5S)-5-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[10-[[(19R)-19-ethyl-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-19-yl]oxy]-10-oxodecanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carboxypentyl]azanium

[(5S)-5-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[10-[[(19R)-19-ethyl-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-19-yl]oxy]-10-oxodecanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carboxypentyl]azanium (PubChem CID 176677113) has the molecular formula C54H81N10O11+ and a molecular weight of 1046.30 g/mol. Its IUPAC name is [(5S)-5-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[10-[[(19R)-19-ethyl-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-19-yl]oxy]-10-oxodecanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carboxypentyl]azanium.

Molecular Properties

• Compound Name: [(5S)-5-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[10-[[(19R)-19-ethyl-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-19-yl]oxy]-10-oxodecanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carboxypentyl]azanium
• PubChem CID: 176677113
• Molecular Formula: C54H81N10O11+
• Molecular Weight: 1046.30 g/mol
• Exact Mass: 1045.61
• IUPAC Name: [(5S)-5-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[10-[[(19R)-19-ethyl-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-19-yl]oxy]-10-oxodecanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carboxypentyl]azanium
• SMILES: CC[C@]1(OC(=O)CCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCC[NH3+])C(=O)O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
• InChI: InChI=1S/C54H80N10O11/c1-2-54(38-32-44-47-36(31-35-19-9-10-20-39(35)60-47)33-64(44)51(70)37(38)34-74-53(54)73)75-46(66)26-8-6-4-3-5-7-25-45(65)59-40(21-11-15-27-55)48(67)61-41(22-12-16-28-56)49(68)62-42(23-13-17-29-57)50(69)63-43(52(71)72)24-14-18-30-58/h9-10,19-20,31-32,40-43H,2-8,11-18,21-30,33-34,55-58H2,1H3,(H,59,65)(H,61,67)(H,62,68)(H,63,69)(H,71,72)/p+1/t40-,41-,42-,43-,54+/m0/s1
• InChIKey: UGUOEHTZSKQWKZ-QVROVDLPSA-O
• XLogP: 2.57
• TPSA: 346.89 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 35
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1046.30
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[10-[[(19R)-19-ethyl-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-19-yl]oxy]-10-oxodecanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carboxypentyl]azanium?

The IUPAC name of [(5S)-5-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[10-[[(19R)-19-ethyl-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-19-yl]oxy]-10-oxodecanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carboxypentyl]azanium (CID 176677113) is [(5S)-5-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[10-[[(19R)-19-ethyl-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-19-yl]oxy]-10-oxodecanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carboxypentyl]azanium.

What is the SMILES notation for [(5S)-5-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[10-[[(19R)-19-ethyl-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-19-yl]oxy]-10-oxodecanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carboxypentyl]azanium?

The canonical SMILES for [(5S)-5-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[10-[[(19R)-19-ethyl-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-19-yl]oxy]-10-oxodecanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carboxypentyl]azanium is CC[C@]1(OC(=O)CCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCC[NH3+])C(=O)O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.

What is the InChIKey of [(5S)-5-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[10-[[(19R)-19-ethyl-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-19-yl]oxy]-10-oxodecanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carboxypentyl]azanium?

The InChIKey is UGUOEHTZSKQWKZ-QVROVDLPSA-O. The full InChI is InChI=1S/C54H80N10O11/c1-2-54(38-32-44-47-36(31-35-19-9-10-20-39(35)60-47)33-64(44)51(70)37(38)34-74-53(54)73)75-46(66)26-8-6-4-3-5-7-25-45(65)59-40(21-11-15-27-55)48(67)61-41(22-12-16-28-56)49(68)62-42(23-13-17-29-57)50(69)63-43(52(71)72)24-14-18-30-58/h9-10,19-20,31-32,40-43H,2-8,11-18,21-30,33-34,55-58H2,1H3,(H,59,65)(H,61,67)(H,62,68)(H,63,69)(H,71,72)/p+1/t40-,41-,42-,43-,54+/m0/s1.

What are the key properties of [(5S)-5-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[10-[[(19R)-19-ethyl-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-19-yl]oxy]-10-oxodecanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carboxypentyl]azanium?

[(5S)-5-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[10-[[(19R)-19-ethyl-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-19-yl]oxy]-10-oxodecanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carboxypentyl]azanium has a molecular weight of 1046.30 g/mol, XLogP of 2.57, 35 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S)-5-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[10-[[(19R)-19-ethyl-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-19-yl]oxy]-10-oxodecanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carboxypentyl]azanium is sourced from PubChem (CID 176677113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).