(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) (2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2R)-1-[[4-[(3S,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]carbamothioyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoate

C69H84N10O15S — CID 59922262

About (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) (2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2R)-1-[[4-[(3S,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]carbamothioyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoate

(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) (2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2R)-1-[[4-[(3S,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]carbamothioyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoate (PubChem CID 59922262) has the molecular formula C69H84N10O15S and a molecular weight of 1325.55 g/mol. Its IUPAC name is (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) (2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2R)-1-[[4-[(3S,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]carbamothioyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: (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) (2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2R)-1-[[4-[(3S,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]carbamothioyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoate
• PubChem CID: 59922262
• Molecular Formula: C69H84N10O15S
• Molecular Weight: 1325.55 g/mol
• Exact Mass: 1324.58
• IUPAC Name: (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) (2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2R)-1-[[4-[(3S,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]carbamothioyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoate
• SMILES: CCC1(OC(=O)[C@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H]2CCCN2C(=S)Nc2ccc(OC3O[C@H](C)[C@H](O)[C@H](OC)[C@@H]3O)cc2)C(C)C)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
• InChI: InChI=1S/C69H84N10O15S/c1-10-69(46-30-53-56-41(28-39-16-11-13-18-47(39)74-56)33-79(53)64(87)45(46)34-91-67(69)89)94-65(88)55(37(6)7)77-62(85)51(29-40-31-70-48-19-14-12-17-44(40)48)75-61(84)50(27-36(4)5)73-54(80)32-71-60(83)49(26-35(2)3)76-63(86)52-20-15-25-78(52)68(95)72-42-21-23-43(24-22-42)93-66-58(82)59(90-9)57(81)38(8)92-66/h11-14,16-19,21-24,28,30-31,35-38,49-52,55,57-59,66,70,81-82H,10,15,20,25-27,29,32-34H2,1-9H3,(H,71,83)(H,72,95)(H,73,80)(H,75,84)(H,76,86)(H,77,85)/t38-,49+,50-,51-,52-,55-,57+,58+,59+,66?,69?/m1/s1
• InChIKey: PSWOWRHDWOMFSB-FFAFRLNLSA-N
• XLogP: 4.88
• TPSA: 332.20 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 24
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1325.55
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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) (2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2R)-1-[[4-[(3S,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]carbamothioyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoate?

The IUPAC name of (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) (2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2R)-1-[[4-[(3S,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]carbamothioyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoate (CID 59922262) is (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) (2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2R)-1-[[4-[(3S,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]carbamothioyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoate.

What is the SMILES notation for (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) (2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2R)-1-[[4-[(3S,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]carbamothioyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoate?

The canonical SMILES for (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) (2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2R)-1-[[4-[(3S,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]carbamothioyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoate is CCC1(OC(=O)[C@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H]2CCCN2C(=S)Nc2ccc(OC3O[C@H](C)[C@H](O)[C@H](OC)[C@@H]3O)cc2)C(C)C)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.

What is the InChIKey of (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) (2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2R)-1-[[4-[(3S,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]carbamothioyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoate?

The InChIKey is PSWOWRHDWOMFSB-FFAFRLNLSA-N. The full InChI is InChI=1S/C69H84N10O15S/c1-10-69(46-30-53-56-41(28-39-16-11-13-18-47(39)74-56)33-79(53)64(87)45(46)34-91-67(69)89)94-65(88)55(37(6)7)77-62(85)51(29-40-31-70-48-19-14-12-17-44(40)48)75-61(84)50(27-36(4)5)73-54(80)32-71-60(83)49(26-35(2)3)76-63(86)52-20-15-25-78(52)68(95)72-42-21-23-43(24-22-42)93-66-58(82)59(90-9)57(81)38(8)92-66/h11-14,16-19,21-24,28,30-31,35-38,49-52,55,57-59,66,70,81-82H,10,15,20,25-27,29,32-34H2,1-9H3,(H,71,83)(H,72,95)(H,73,80)(H,75,84)(H,76,86)(H,77,85)/t38-,49+,50-,51-,52-,55-,57+,58+,59+,66?,69?/m1/s1.

What are the key properties of (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) (2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2R)-1-[[4-[(3S,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]carbamothioyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoate?

(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) (2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2R)-1-[[4-[(3S,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]carbamothioyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoate has a molecular weight of 1325.55 g/mol, XLogP of 4.88, 24 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (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) (2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2R)-1-[[4-[(3S,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]carbamothioyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 59922262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).