[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[5-oxo-5-(2-sulfanylethylamino)pentanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl [(19S)-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] carbonate

C46H54N8O11S — CID 176946244

About [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[5-oxo-5-(2-sulfanylethylamino)pentanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl [(19S)-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] carbonate

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[5-oxo-5-(2-sulfanylethylamino)pentanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl [(19S)-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] carbonate (PubChem CID 176946244) has the molecular formula C46H54N8O11S and a molecular weight of 927.05 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[5-oxo-5-(2-sulfanylethylamino)pentanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl [(19S)-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] carbonate.

Molecular Properties

• Compound Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[5-oxo-5-(2-sulfanylethylamino)pentanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl [(19S)-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] carbonate
• PubChem CID: 176946244
• Molecular Formula: C46H54N8O11S
• Molecular Weight: 927.05 g/mol
• Exact Mass: 926.36
• IUPAC Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[5-oxo-5-(2-sulfanylethylamino)pentanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl [(19S)-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] carbonate
• SMILES: CC[C@@]1(OC(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCC(=O)NCCS)C(C)C)cc2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
• InChI: InChI=1S/C46H54N8O11S/c1-4-46(32-22-35-39-29(21-28-9-5-6-10-33(28)51-39)23-54(35)42(59)31(32)25-63-43(46)60)65-45(62)64-24-27-14-16-30(17-15-27)50-40(57)34(11-8-18-49-44(47)61)52-41(58)38(26(2)3)53-37(56)13-7-12-36(55)48-19-20-66/h5-6,9-10,14-17,21-22,26,34,38,66H,4,7-8,11-13,18-20,23-25H2,1-3H3,(H,48,55)(H,50,57)(H,52,58)(H,53,56)(H3,47,49,61)/t34-,38-,46-/m0/s1
• InChIKey: ZYXMRJKYWDYDNK-YDSMETLGSA-N
• XLogP: 3.67
• TPSA: 268.24 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	927.05
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[5-oxo-5-(2-sulfanylethylamino)pentanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl [(19S)-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] carbonate?

The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[5-oxo-5-(2-sulfanylethylamino)pentanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl [(19S)-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] carbonate (CID 176946244) is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[5-oxo-5-(2-sulfanylethylamino)pentanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl [(19S)-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] carbonate.

What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[5-oxo-5-(2-sulfanylethylamino)pentanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl [(19S)-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] carbonate?

The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[5-oxo-5-(2-sulfanylethylamino)pentanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl [(19S)-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] carbonate is CC[C@@]1(OC(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCC(=O)NCCS)C(C)C)cc2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.

What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[5-oxo-5-(2-sulfanylethylamino)pentanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl [(19S)-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] carbonate?

The InChIKey is ZYXMRJKYWDYDNK-YDSMETLGSA-N. The full InChI is InChI=1S/C46H54N8O11S/c1-4-46(32-22-35-39-29(21-28-9-5-6-10-33(28)51-39)23-54(35)42(59)31(32)25-63-43(46)60)65-45(62)64-24-27-14-16-30(17-15-27)50-40(57)34(11-8-18-49-44(47)61)52-41(58)38(26(2)3)53-37(56)13-7-12-36(55)48-19-20-66/h5-6,9-10,14-17,21-22,26,34,38,66H,4,7-8,11-13,18-20,23-25H2,1-3H3,(H,48,55)(H,50,57)(H,52,58)(H,53,56)(H3,47,49,61)/t34-,38-,46-/m0/s1.

What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[5-oxo-5-(2-sulfanylethylamino)pentanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl [(19S)-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] carbonate?

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[5-oxo-5-(2-sulfanylethylamino)pentanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl [(19S)-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] carbonate has a molecular weight of 927.05 g/mol, XLogP of 3.67, 20 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[5-oxo-5-(2-sulfanylethylamino)pentanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl [(19S)-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] carbonate is sourced from PubChem (CID 176946244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).