[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-[(2-dec-9-en-3-yloxyacetyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[4-[2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-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]phenyl]carbamate

C68H97FN8O14 — CID 163906449

About [4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-[(2-dec-9-en-3-yloxyacetyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[4-[2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-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]phenyl]carbamate

[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-[(2-dec-9-en-3-yloxyacetyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[4-[2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-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]phenyl]carbamate (PubChem CID 163906449) has the molecular formula C68H97FN8O14 and a molecular weight of 1269.56 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-[(2-dec-9-en-3-yloxyacetyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[4-[2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-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]phenyl]carbamate.

Molecular Properties

• Compound Name: [4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-[(2-dec-9-en-3-yloxyacetyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[4-[2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-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]phenyl]carbamate
• PubChem CID: 163906449
• Molecular Formula: C68H97FN8O14
• Molecular Weight: 1269.56 g/mol
• Exact Mass: 1268.71
• IUPAC Name: [4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-[(2-dec-9-en-3-yloxyacetyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[4-[2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-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]phenyl]carbamate
• SMILES: C=CCCCCCC(CC)OCC(=O)NCCCC[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Nc2ccc(OCC(=O)[C@@]34OC(CCC)O[C@@H]3C[C@H]3[C@@H]5CCC6=CC(=O)C=C[C@]6(C)[C@@]5(F)[C@@H](O)C[C@@]34C)cc2)cc1)C(C)C
• InChI: InChI=1S/C68H97FN8O14/c1-8-11-12-13-14-19-48(10-3)88-41-57(81)72-34-16-15-20-52(70)60(82)77-59(42(4)5)62(84)76-53(21-17-35-73-63(71)85)61(83)74-45-25-22-43(23-26-45)39-89-64(86)75-46-27-29-49(30-28-46)87-40-55(80)68-56(90-58(91-68)18-9-2)37-51-50-31-24-44-36-47(78)32-33-65(44,6)67(50,69)54(79)38-66(51,68)7/h8,22-23,25-30,32-33,36,42,48,50-54,56,58-59,79H,1,9-21,24,31,34-35,37-41,70H2,2-7H3,(H,72,81)(H,74,83)(H,75,86)(H,76,84)(H,77,82)(H3,71,73,85)/t48?,50-,51-,52-,53-,54-,56+,58?,59-,65-,66-,67-,68+/m0/s1
• InChIKey: QOHXRVMGEROAFA-YFRQFGPNSA-N
• XLogP: 8.20
• TPSA: 327.16 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 35
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1269.56
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-[(2-dec-9-en-3-yloxyacetyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[4-[2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-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]phenyl]carbamate (CID 163906449) is [4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-[(2-dec-9-en-3-yloxyacetyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[4-[2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-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]phenyl]carbamate.

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

The canonical SMILES for [4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-[(2-dec-9-en-3-yloxyacetyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[4-[2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-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]phenyl]carbamate is C=CCCCCCC(CC)OCC(=O)NCCCC[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Nc2ccc(OCC(=O)[C@@]34OC(CCC)O[C@@H]3C[C@H]3[C@@H]5CCC6=CC(=O)C=C[C@]6(C)[C@@]5(F)[C@@H](O)C[C@@]34C)cc2)cc1)C(C)C.

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

The InChIKey is QOHXRVMGEROAFA-YFRQFGPNSA-N. The full InChI is InChI=1S/C68H97FN8O14/c1-8-11-12-13-14-19-48(10-3)88-41-57(81)72-34-16-15-20-52(70)60(82)77-59(42(4)5)62(84)76-53(21-17-35-73-63(71)85)61(83)74-45-25-22-43(23-26-45)39-89-64(86)75-46-27-29-49(30-28-46)87-40-55(80)68-56(90-58(91-68)18-9-2)37-51-50-31-24-44-36-47(78)32-33-65(44,6)67(50,69)54(79)38-66(51,68)7/h8,22-23,25-30,32-33,36,42,48,50-54,56,58-59,79H,1,9-21,24,31,34-35,37-41,70H2,2-7H3,(H,72,81)(H,74,83)(H,75,86)(H,76,84)(H,77,82)(H3,71,73,85)/t48?,50-,51-,52-,53-,54-,56+,58?,59-,65-,66-,67-,68+/m0/s1.

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

[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-[(2-dec-9-en-3-yloxyacetyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[4-[2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-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]phenyl]carbamate has a molecular weight of 1269.56 g/mol, XLogP of 8.20, 35 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-[(2-dec-9-en-3-yloxyacetyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[4-[2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-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]phenyl]carbamate is sourced from PubChem (CID 163906449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).