[4-[[(2S)-2-[[(2S)-2-[[4-[3-[[4-(5-butan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-4-oxobutanoyl]amino]-3-methylbutoxy]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[[2-[(1S,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]methyl]carbamate

C79H107N11O15 — CID 139308548

About [4-[[(2S)-2-[[(2S)-2-[[4-[3-[[4-(5-butan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-4-oxobutanoyl]amino]-3-methylbutoxy]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[[2-[(1S,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]methyl]carbamate

[4-[[(2S)-2-[[(2S)-2-[[4-[3-[[4-(5-butan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-4-oxobutanoyl]amino]-3-methylbutoxy]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[[2-[(1S,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]methyl]carbamate (PubChem CID 139308548) has the molecular formula C79H107N11O15 and a molecular weight of 1450.79 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-2-[[4-[3-[[4-(5-butan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-4-oxobutanoyl]amino]-3-methylbutoxy]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[[2-[(1S,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]methyl]carbamate.

Molecular Properties

• Compound Name: [4-[[(2S)-2-[[(2S)-2-[[4-[3-[[4-(5-butan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-4-oxobutanoyl]amino]-3-methylbutoxy]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[[2-[(1S,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]methyl]carbamate
• PubChem CID: 139308548
• Molecular Formula: C79H107N11O15
• Molecular Weight: 1450.79 g/mol
• Exact Mass: 1449.79
• IUPAC Name: [4-[[(2S)-2-[[(2S)-2-[[4-[3-[[4-(5-butan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-4-oxobutanoyl]amino]-3-methylbutoxy]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[[2-[(1S,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]methyl]carbamate
• SMILES: CCCC1O[C@@H]2CC3[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)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCC(C)(C)OCCC(C)(C)NC(=O)CCC(=O)N3Cc4ccccc4-c4nnn(C(C)CC)c4-c4ccccc43)C(C)C)cc2)O1
• InChI: InChI=1S/C79H107N11O15/c1-12-19-66-104-62-41-57-55-30-27-51-40-53(91)33-36-77(51,10)67(55)60(92)42-78(57,11)79(62,105-66)61(93)45-101-46-82-74(100)102-44-49-25-28-52(29-26-49)83-71(97)58(23-18-38-81-73(80)99)84-72(98)68(47(3)4)85-63(94)34-35-76(8,9)103-39-37-75(6,7)86-64(95)31-32-65(96)89-43-50-20-14-15-21-54(50)69-70(56-22-16-17-24-59(56)89)90(88-87-69)48(5)13-2/h14-17,20-22,24-26,28-29,33,36,40,47-48,55,57-58,60,62,66-68,92H,12-13,18-19,23,27,30-32,34-35,37-39,41-46H2,1-11H3,(H,82,100)(H,83,97)(H,84,98)(H,85,94)(H,86,95)(H3,80,81,99)/t48?,55-,57?,58-,60-,62+,66?,67+,68-,77-,78-,79+/m0/s1
• InChIKey: FXNISANMLWUJEP-FGSVDIATSA-N
• XLogP: 9.72
• TPSA: 352.16 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 32
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1450.79
LogP ≤ 5	9.72
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(2S)-2-[[4-[3-[[4-(5-butan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-4-oxobutanoyl]amino]-3-methylbutoxy]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[[2-[(1S,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]methyl]carbamate?

The IUPAC name of [4-[[(2S)-2-[[(2S)-2-[[4-[3-[[4-(5-butan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-4-oxobutanoyl]amino]-3-methylbutoxy]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[[2-[(1S,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]methyl]carbamate (CID 139308548) is [4-[[(2S)-2-[[(2S)-2-[[4-[3-[[4-(5-butan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-4-oxobutanoyl]amino]-3-methylbutoxy]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[[2-[(1S,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]methyl]carbamate.

What is the SMILES notation for [4-[[(2S)-2-[[(2S)-2-[[4-[3-[[4-(5-butan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-4-oxobutanoyl]amino]-3-methylbutoxy]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[[2-[(1S,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]methyl]carbamate?

The canonical SMILES for [4-[[(2S)-2-[[(2S)-2-[[4-[3-[[4-(5-butan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-4-oxobutanoyl]amino]-3-methylbutoxy]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[[2-[(1S,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]methyl]carbamate is CCCC1O[C@@H]2CC3[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)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCC(C)(C)OCCC(C)(C)NC(=O)CCC(=O)N3Cc4ccccc4-c4nnn(C(C)CC)c4-c4ccccc43)C(C)C)cc2)O1.

What is the InChIKey of [4-[[(2S)-2-[[(2S)-2-[[4-[3-[[4-(5-butan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-4-oxobutanoyl]amino]-3-methylbutoxy]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[[2-[(1S,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]methyl]carbamate?

The InChIKey is FXNISANMLWUJEP-FGSVDIATSA-N. The full InChI is InChI=1S/C79H107N11O15/c1-12-19-66-104-62-41-57-55-30-27-51-40-53(91)33-36-77(51,10)67(55)60(92)42-78(57,11)79(62,105-66)61(93)45-101-46-82-74(100)102-44-49-25-28-52(29-26-49)83-71(97)58(23-18-38-81-73(80)99)84-72(98)68(47(3)4)85-63(94)34-35-76(8,9)103-39-37-75(6,7)86-64(95)31-32-65(96)89-43-50-20-14-15-21-54(50)69-70(56-22-16-17-24-59(56)89)90(88-87-69)48(5)13-2/h14-17,20-22,24-26,28-29,33,36,40,47-48,55,57-58,60,62,66-68,92H,12-13,18-19,23,27,30-32,34-35,37-39,41-46H2,1-11H3,(H,82,100)(H,83,97)(H,84,98)(H,85,94)(H,86,95)(H3,80,81,99)/t48?,55-,57?,58-,60-,62+,66?,67+,68-,77-,78-,79+/m0/s1.

What are the key properties of [4-[[(2S)-2-[[(2S)-2-[[4-[3-[[4-(5-butan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-4-oxobutanoyl]amino]-3-methylbutoxy]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[[2-[(1S,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]methyl]carbamate?

[4-[[(2S)-2-[[(2S)-2-[[4-[3-[[4-(5-butan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-4-oxobutanoyl]amino]-3-methylbutoxy]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[[2-[(1S,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]methyl]carbamate has a molecular weight of 1450.79 g/mol, XLogP of 9.72, 32 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[(2S)-2-[[4-[3-[[4-(5-butan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-4-oxobutanoyl]amino]-3-methylbutoxy]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[[2-[(1S,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]methyl]carbamate is sourced from PubChem (CID 139308548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).