[4-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-6-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[(1S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-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-oxoethyl]carbamate

C60H84F2N8O13 — CID 167147529

About [4-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-6-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[(1S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-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-oxoethyl]carbamate

[4-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-6-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[(1S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-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-oxoethyl]carbamate (PubChem CID 167147529) has the molecular formula C60H84F2N8O13 and a molecular weight of 1163.37 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-6-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[(1S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-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-oxoethyl]carbamate.

Molecular Properties

• Compound Name: [4-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-6-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[(1S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-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-oxoethyl]carbamate
• PubChem CID: 167147529
• Molecular Formula: C60H84F2N8O13
• Molecular Weight: 1163.37 g/mol
• Exact Mass: 1162.61
• IUPAC Name: [4-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-6-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[(1S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-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-oxoethyl]carbamate
• SMILES: CCCC1O[C@@H]2CC3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CNC(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](N)CCCCNC(=O)COC3C#CCCCCC3)C(C)C)cc2)O1
• InChI: InChI=1S/C60H84F2N8O13/c1-6-15-50-82-48-30-40-41-29-43(61)42-28-38(71)24-25-57(42,4)59(41,62)46(72)31-58(40,5)60(48,83-50)47(73)32-67-56(79)81-33-36-20-22-37(23-21-36)68-53(76)45(19-14-27-66-55(64)78)69-54(77)51(35(2)3)70-52(75)44(63)18-12-13-26-65-49(74)34-80-39-16-10-8-7-9-11-17-39/h20-25,28,35,39-41,43-46,48,50-51,72H,6-10,12-16,18-19,26-27,29-34,63H2,1-5H3,(H,65,74)(H,67,79)(H,68,76)(H,69,77)(H,70,75)(H3,64,66,78)/t39?,40?,41-,43-,44+,45-,46-,48+,50?,51-,57-,58-,59-,60+/m0/s1
• InChIKey: MCYKBTPEWVKGFO-CVDBGVSNSA-N
• XLogP: 4.67
• TPSA: 317.93 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 26
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1163.37
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-6-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[(1S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-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-oxoethyl]carbamate?

The IUPAC name of [4-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-6-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[(1S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-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-oxoethyl]carbamate (CID 167147529) is [4-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-6-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[(1S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-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-oxoethyl]carbamate.

What is the SMILES notation for [4-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-6-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[(1S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-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-oxoethyl]carbamate?

The canonical SMILES for [4-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-6-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[(1S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-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-oxoethyl]carbamate is CCCC1O[C@@H]2CC3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CNC(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](N)CCCCNC(=O)COC3C#CCCCCC3)C(C)C)cc2)O1.

What is the InChIKey of [4-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-6-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[(1S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-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-oxoethyl]carbamate?

The InChIKey is MCYKBTPEWVKGFO-CVDBGVSNSA-N. The full InChI is InChI=1S/C60H84F2N8O13/c1-6-15-50-82-48-30-40-41-29-43(61)42-28-38(71)24-25-57(42,4)59(41,62)46(72)31-58(40,5)60(48,83-50)47(73)32-67-56(79)81-33-36-20-22-37(23-21-36)68-53(76)45(19-14-27-66-55(64)78)69-54(77)51(35(2)3)70-52(75)44(63)18-12-13-26-65-49(74)34-80-39-16-10-8-7-9-11-17-39/h20-25,28,35,39-41,43-46,48,50-51,72H,6-10,12-16,18-19,26-27,29-34,63H2,1-5H3,(H,65,74)(H,67,79)(H,68,76)(H,69,77)(H,70,75)(H3,64,66,78)/t39?,40?,41-,43-,44+,45-,46-,48+,50?,51-,57-,58-,59-,60+/m0/s1.

What are the key properties of [4-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-6-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[(1S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-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-oxoethyl]carbamate?

[4-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-6-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[(1S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-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-oxoethyl]carbamate has a molecular weight of 1163.37 g/mol, XLogP of 4.67, 26 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-6-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[(1S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-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-oxoethyl]carbamate is sourced from PubChem (CID 167147529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).