(4R)-4-amino-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(2S)-1-[[(2S)-1-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11,16-dihydroxy-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C58H84F2N8O17 — CID 167147497

About (4R)-4-amino-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(2S)-1-[[(2S)-1-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11,16-dihydroxy-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

(4R)-4-amino-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(2S)-1-[[(2S)-1-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11,16-dihydroxy-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 167147497) has the molecular formula C58H84F2N8O17 and a molecular weight of 1203.34 g/mol. Its IUPAC name is (4R)-4-amino-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(2S)-1-[[(2S)-1-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11,16-dihydroxy-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4R)-4-amino-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(2S)-1-[[(2S)-1-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11,16-dihydroxy-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 167147497
• Molecular Formula: C58H84F2N8O17
• Molecular Weight: 1203.34 g/mol
• Exact Mass: 1202.59
• IUPAC Name: (4R)-4-amino-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(2S)-1-[[(2S)-1-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11,16-dihydroxy-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CCCC1O[C@@H]2C[C@H]3[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)COC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](N)CCC(=O)O)C(C)C)cc2)O1
• InChI: InChI=1S/C58H84F2N8O17/c1-8-10-46-84-44-24-34-35-23-37(59)36-22-33(70)18-19-55(36,6)57(35,60)42(71)25-56(34,7)58(44,85-46)43(72)28-82-52(79)40(21-29(2)3)66-50(77)41(26-69)67-54(81)83-27-31-12-14-32(15-13-31)64-49(76)39(11-9-20-63-53(62)80)65-51(78)47(30(4)5)68-48(75)38(61)16-17-45(73)74/h12-15,18-19,22,29-30,33-35,37-42,44,46-47,69-71H,8-11,16-17,20-21,23-28,61H2,1-7H3,(H,64,76)(H,65,78)(H,66,77)(H,67,81)(H,68,75)(H,73,74)(H3,62,63,80)/t33?,34-,35-,37-,38+,39-,40-,41-,42-,44+,46?,47-,55-,56-,57-,58+/m0/s1
• InChIKey: FMPWFQYOZJTSTK-JOULGRGISA-N
• XLogP: 2.12
• TPSA: 395.69 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 17
• Rotatable Bonds: 28
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1203.34
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	17

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 (4R)-4-amino-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(2S)-1-[[(2S)-1-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11,16-dihydroxy-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4R)-4-amino-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(2S)-1-[[(2S)-1-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11,16-dihydroxy-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 167147497) is (4R)-4-amino-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(2S)-1-[[(2S)-1-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11,16-dihydroxy-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4R)-4-amino-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(2S)-1-[[(2S)-1-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11,16-dihydroxy-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4R)-4-amino-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(2S)-1-[[(2S)-1-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11,16-dihydroxy-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is CCCC1O[C@@H]2C[C@H]3[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)COC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](N)CCC(=O)O)C(C)C)cc2)O1.

What is the InChIKey of (4R)-4-amino-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(2S)-1-[[(2S)-1-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11,16-dihydroxy-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is FMPWFQYOZJTSTK-JOULGRGISA-N. The full InChI is InChI=1S/C58H84F2N8O17/c1-8-10-46-84-44-24-34-35-23-37(59)36-22-33(70)18-19-55(36,6)57(35,60)42(71)25-56(34,7)58(44,85-46)43(72)28-82-52(79)40(21-29(2)3)66-50(77)41(26-69)67-54(81)83-27-31-12-14-32(15-13-31)64-49(76)39(11-9-20-63-53(62)80)65-51(78)47(30(4)5)68-48(75)38(61)16-17-45(73)74/h12-15,18-19,22,29-30,33-35,37-42,44,46-47,69-71H,8-11,16-17,20-21,23-28,61H2,1-7H3,(H,64,76)(H,65,78)(H,66,77)(H,67,81)(H,68,75)(H,73,74)(H3,62,63,80)/t33?,34-,35-,37-,38+,39-,40-,41-,42-,44+,46?,47-,55-,56-,57-,58+/m0/s1.

What are the key properties of (4R)-4-amino-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(2S)-1-[[(2S)-1-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11,16-dihydroxy-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

(4R)-4-amino-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(2S)-1-[[(2S)-1-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11,16-dihydroxy-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1203.34 g/mol, XLogP of 2.12, 28 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-amino-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(2S)-1-[[(2S)-1-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11,16-dihydroxy-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 167147497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).