[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[[4-[(11Z)-11-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[2-[(1S,2S,4R,8S,11S,12S,13R)-11-hydroxy-13-methyl-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 167147588

About [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[[4-[(11Z)-11-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[2-[(1S,2S,4R,8S,11S,12S,13R)-11-hydroxy-13-methyl-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)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[[4-[(11Z)-11-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[2-[(1S,2S,4R,8S,11S,12S,13R)-11-hydroxy-13-methyl-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 167147588) has the molecular formula C77H103N9O19 and a molecular weight of 1458.71 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[[4-[(11Z)-11-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[2-[(1S,2S,4R,8S,11S,12S,13R)-11-hydroxy-13-methyl-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)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[[4-[(11Z)-11-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[2-[(1S,2S,4R,8S,11S,12S,13R)-11-hydroxy-13-methyl-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: 167147588
• Molecular Formula: C77H103N9O19
• Molecular Weight: 1458.71 g/mol
• Exact Mass: 1457.74
• IUPAC Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[[4-[(11Z)-11-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[2-[(1S,2S,4R,8S,11S,12S,13R)-11-hydroxy-13-methyl-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]3C(C[C@H](O)[C@H]4[C@H]3CCC3=CC(=O)C=C[C@@]34C)[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)=C\c4ccccc43)C(C)C)cc2)O1
• InChI: InChI=1S/C77H103N9O19/c1-6-12-69-104-64-41-58-57-23-20-53-40-55(87)26-28-76(53,5)70(57)62(88)42-59(58)77(64,105-69)63(89)46-102-47-82-67(92)43-81-75(97)103-45-50-18-21-54(22-19-50)83-72(94)60(16-11-29-80-74(78)96)84-73(95)71(48(2)3)85-66(91)27-31-98-33-35-100-37-38-101-36-34-99-32-30-79-65(90)24-25-68(93)86-44-52-14-7-9-15-56(52)49(4)39-51-13-8-10-17-61(51)86/h7-10,13-15,17-19,21-22,26,28,39-40,48,57-60,62,64,69-71,88H,6,11-12,16,20,23-25,27,29-38,41-47H2,1-5H3,(H,79,90)(H,81,97)(H,82,92)(H,83,94)(H,84,95)(H,85,91)(H3,78,80,96)/b49-39-/t57-,58-,59?,60-,62-,64+,69?,70+,71-,76-,77+/m0/s1
• InChIKey: BAXGEWXZCOSXJO-OZYRDUDQSA-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)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[[4-[(11Z)-11-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[2-[(1S,2S,4R,8S,11S,12S,13R)-11-hydroxy-13-methyl-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)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[[4-[(11Z)-11-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[2-[(1S,2S,4R,8S,11S,12S,13R)-11-hydroxy-13-methyl-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 167147588) is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[[4-[(11Z)-11-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[2-[(1S,2S,4R,8S,11S,12S,13R)-11-hydroxy-13-methyl-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)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[[4-[(11Z)-11-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[2-[(1S,2S,4R,8S,11S,12S,13R)-11-hydroxy-13-methyl-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)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[[4-[(11Z)-11-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[2-[(1S,2S,4R,8S,11S,12S,13R)-11-hydroxy-13-methyl-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]3C(C[C@H](O)[C@H]4[C@H]3CCC3=CC(=O)C=C[C@@]34C)[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)=C\c4ccccc43)C(C)C)cc2)O1.

What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[[4-[(11Z)-11-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[2-[(1S,2S,4R,8S,11S,12S,13R)-11-hydroxy-13-methyl-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 BAXGEWXZCOSXJO-OZYRDUDQSA-N. The full InChI is InChI=1S/C77H103N9O19/c1-6-12-69-104-64-41-58-57-23-20-53-40-55(87)26-28-76(53,5)70(57)62(88)42-59(58)77(64,105-69)63(89)46-102-47-82-67(92)43-81-75(97)103-45-50-18-21-54(22-19-50)83-72(94)60(16-11-29-80-74(78)96)84-73(95)71(48(2)3)85-66(91)27-31-98-33-35-100-37-38-101-36-34-99-32-30-79-65(90)24-25-68(93)86-44-52-14-7-9-15-56(52)49(4)39-51-13-8-10-17-61(51)86/h7-10,13-15,17-19,21-22,26,28,39-40,48,57-60,62,64,69-71,88H,6,11-12,16,20,23-25,27,29-38,41-47H2,1-5H3,(H,79,90)(H,81,97)(H,82,92)(H,83,94)(H,84,95)(H,85,91)(H3,78,80,96)/b49-39-/t57-,58-,59?,60-,62-,64+,69?,70+,71-,76-,77+/m0/s1.

What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[[4-[(11Z)-11-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[2-[(1S,2S,4R,8S,11S,12S,13R)-11-hydroxy-13-methyl-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)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[[4-[(11Z)-11-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[2-[(1S,2S,4R,8S,11S,12S,13R)-11-hydroxy-13-methyl-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)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[[4-[(11Z)-11-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[2-[(1S,2S,4R,8S,11S,12S,13R)-11-hydroxy-13-methyl-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 167147588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).