(2S)-2-amino-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-oxoethoxy]methyl]propanamide

C29H40F2N2O7 — CID 154992879

About (2S)-2-amino-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-oxoethoxy]methyl]propanamide

(2S)-2-amino-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-oxoethoxy]methyl]propanamide (PubChem CID 154992879) has the molecular formula C29H40F2N2O7 and a molecular weight of 566.64 g/mol. Its IUPAC name is (2S)-2-amino-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-oxoethoxy]methyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-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-oxoethoxy]methyl]propanamide
• PubChem CID: 154992879
• Molecular Formula: C29H40F2N2O7
• Molecular Weight: 566.64 g/mol
• Exact Mass: 566.28
• IUPAC Name: (2S)-2-amino-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-oxoethoxy]methyl]propanamide
• 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)COCNC(=O)[C@H](C)N)O1
• InChI: InChI=1S/C29H40F2N2O7/c1-5-6-24-39-23-11-17-18-10-20(30)19-9-16(34)7-8-26(19,3)28(18,31)21(35)12-27(17,4)29(23,40-24)22(36)13-38-14-33-25(37)15(2)32/h7-9,15,17-18,20-21,23-24,35H,5-6,10-14,32H2,1-4H3,(H,33,37)/t15-,17?,18-,20-,21-,23+,24?,26-,27-,28-,29+/m0/s1
• InChIKey: SADLNUZLZFWWRE-RKGFHTGJSA-N
• XLogP: 2.20
• TPSA: 137.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.64
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 (2S)-2-amino-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-oxoethoxy]methyl]propanamide?

The IUPAC name of (2S)-2-amino-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-oxoethoxy]methyl]propanamide (CID 154992879) is (2S)-2-amino-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-oxoethoxy]methyl]propanamide.

What is the SMILES notation for (2S)-2-amino-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-oxoethoxy]methyl]propanamide?

The canonical SMILES for (2S)-2-amino-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-oxoethoxy]methyl]propanamide 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)COCNC(=O)[C@H](C)N)O1.

What is the InChIKey of (2S)-2-amino-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-oxoethoxy]methyl]propanamide?

The InChIKey is SADLNUZLZFWWRE-RKGFHTGJSA-N. The full InChI is InChI=1S/C29H40F2N2O7/c1-5-6-24-39-23-11-17-18-10-20(30)19-9-16(34)7-8-26(19,3)28(18,31)21(35)12-27(17,4)29(23,40-24)22(36)13-38-14-33-25(37)15(2)32/h7-9,15,17-18,20-21,23-24,35H,5-6,10-14,32H2,1-4H3,(H,33,37)/t15-,17?,18-,20-,21-,23+,24?,26-,27-,28-,29+/m0/s1.

What are the key properties of (2S)-2-amino-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-oxoethoxy]methyl]propanamide?

(2S)-2-amino-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-oxoethoxy]methyl]propanamide has a molecular weight of 566.64 g/mol, XLogP of 2.20, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-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-oxoethoxy]methyl]propanamide is sourced from PubChem (CID 154992879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).