[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamate

C77H103N9O19 — CID 154993044

About [4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamate

[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamate (PubChem CID 154993044) has the molecular formula C77H103N9O19 and a molecular weight of 1458.71 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: [4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamate
• PubChem CID: 154993044
• Molecular Formula: C77H103N9O19
• Molecular Weight: 1458.71 g/mol
• Exact Mass: 1457.74
• IUPAC Name: [4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamate
• SMILES: CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)COCNC(=O)CNC(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCC(=O)N3Cc4ccccc4/C=C\c4ccccc43)C(C)C)cc2)O1
• InChI: InChI=1S/C77H103N9O19/c1-6-12-68-104-63-42-58-57-25-22-54-41-56(87)28-30-75(54,4)69(57)61(88)43-76(58,5)77(63,105-68)62(89)47-102-48-82-66(92)44-81-74(97)103-46-50-18-23-55(24-19-50)83-71(94)59(16-11-31-80-73(78)96)84-72(95)70(49(2)3)85-65(91)29-33-98-35-37-100-39-40-101-38-36-99-34-32-79-64(90)26-27-67(93)86-45-53-15-8-7-13-51(53)20-21-52-14-9-10-17-60(52)86/h7-10,13-15,17-21,23-24,28,30,41,49,57-59,61,63,68-70,88H,6,11-12,16,22,25-27,29,31-40,42-48H2,1-5H3,(H,79,90)(H,81,97)(H,82,92)(H,83,94)(H,84,95)(H,85,91)(H3,78,80,96)/b21-20-/t57-,58-,59-,61-,63+,68?,69+,70-,75-,76-,77+/m0/s1
• InChIKey: XYPCJFGPZKJEPN-YIUJHTGOSA-N
• XLogP: 5.82
• TPSA: 378.24 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 39
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1458.71
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamate?

The IUPAC name of [4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamate (CID 154993044) is [4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamate.

What is the SMILES notation for [4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamate?

The canonical SMILES for [4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamate is CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)COCNC(=O)CNC(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCC(=O)N3Cc4ccccc4/C=C\c4ccccc43)C(C)C)cc2)O1.

What is the InChIKey of [4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamate?

The InChIKey is XYPCJFGPZKJEPN-YIUJHTGOSA-N. The full InChI is InChI=1S/C77H103N9O19/c1-6-12-68-104-63-42-58-57-25-22-54-41-56(87)28-30-75(54,4)69(57)61(88)43-76(58,5)77(63,105-68)62(89)47-102-48-82-66(92)44-81-74(97)103-46-50-18-23-55(24-19-50)83-71(94)59(16-11-31-80-73(78)96)84-72(95)70(49(2)3)85-65(91)29-33-98-35-37-100-39-40-101-38-36-99-34-32-79-64(90)26-27-67(93)86-45-53-15-8-7-13-51(53)20-21-52-14-9-10-17-60(52)86/h7-10,13-15,17-21,23-24,28,30,41,49,57-59,61,63,68-70,88H,6,11-12,16,22,25-27,29,31-40,42-48H2,1-5H3,(H,79,90)(H,81,97)(H,82,92)(H,83,94)(H,84,95)(H,85,91)(H3,78,80,96)/b21-20-/t57-,58-,59-,61-,63+,68?,69+,70-,75-,76-,77+/m0/s1.

What are the key properties of [4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamate?

[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamate has a molecular weight of 1458.71 g/mol, XLogP of 5.82, 39 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 154993044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).