(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[4-[3-[[2-[(1S,2S,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]amino]-3-oxopropyl]phenyl]-6-methyl-4-oxoheptanamide

C48H65F2N5O10 — CID 159702343

About (2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[4-[3-[[2-[(1S,2S,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]amino]-3-oxopropyl]phenyl]-6-methyl-4-oxoheptanamide

(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[4-[3-[[2-[(1S,2S,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]amino]-3-oxopropyl]phenyl]-6-methyl-4-oxoheptanamide (PubChem CID 159702343) has the molecular formula C48H65F2N5O10 and a molecular weight of 910.07 g/mol. Its IUPAC name is (2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[4-[3-[[2-[(1S,2S,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]amino]-3-oxopropyl]phenyl]-6-methyl-4-oxoheptanamide.

Molecular Properties

• Compound Name: (2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[4-[3-[[2-[(1S,2S,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]amino]-3-oxopropyl]phenyl]-6-methyl-4-oxoheptanamide
• PubChem CID: 159702343
• Molecular Formula: C48H65F2N5O10
• Molecular Weight: 910.07 g/mol
• Exact Mass: 909.47
• IUPAC Name: (2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[4-[3-[[2-[(1S,2S,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]amino]-3-oxopropyl]phenyl]-6-methyl-4-oxoheptanamide
• 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)CNC(=O)CCc2ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(C)=O)C(C)C)cc2)O1
• InChI: InChI=1S/C48H65F2N5O10/c1-7-9-41-64-39-23-32-33-22-35(49)34-21-31(57)17-18-45(34,5)47(33,50)37(59)24-46(32,6)48(39,65-41)38(60)25-53-40(61)16-13-28-11-14-30(15-12-28)55-43(62)29(10-8-19-52-44(51)63)20-36(58)42(26(2)3)54-27(4)56/h11-12,14-15,17-18,21,26,29,32-33,35,37,39,41-42,59H,7-10,13,16,19-20,22-25H2,1-6H3,(H,53,61)(H,54,56)(H,55,62)(H3,51,52,63)/t29-,32+,33+,35+,37+,39-,41?,42+,45+,46+,47+,48-/m1/s1
• InChIKey: XKIICDAOKROUOX-RESKQUHJSA-N
• XLogP: 4.64
• TPSA: 232.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	910.07
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[4-[3-[[2-[(1S,2S,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]amino]-3-oxopropyl]phenyl]-6-methyl-4-oxoheptanamide?

The IUPAC name of (2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[4-[3-[[2-[(1S,2S,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]amino]-3-oxopropyl]phenyl]-6-methyl-4-oxoheptanamide (CID 159702343) is (2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[4-[3-[[2-[(1S,2S,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]amino]-3-oxopropyl]phenyl]-6-methyl-4-oxoheptanamide.

What is the SMILES notation for (2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[4-[3-[[2-[(1S,2S,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]amino]-3-oxopropyl]phenyl]-6-methyl-4-oxoheptanamide?

The canonical SMILES for (2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[4-[3-[[2-[(1S,2S,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]amino]-3-oxopropyl]phenyl]-6-methyl-4-oxoheptanamide 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)CNC(=O)CCc2ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(C)=O)C(C)C)cc2)O1.

What is the InChIKey of (2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[4-[3-[[2-[(1S,2S,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]amino]-3-oxopropyl]phenyl]-6-methyl-4-oxoheptanamide?

The InChIKey is XKIICDAOKROUOX-RESKQUHJSA-N. The full InChI is InChI=1S/C48H65F2N5O10/c1-7-9-41-64-39-23-32-33-22-35(49)34-21-31(57)17-18-45(34,5)47(33,50)37(59)24-46(32,6)48(39,65-41)38(60)25-53-40(61)16-13-28-11-14-30(15-12-28)55-43(62)29(10-8-19-52-44(51)63)20-36(58)42(26(2)3)54-27(4)56/h11-12,14-15,17-18,21,26,29,32-33,35,37,39,41-42,59H,7-10,13,16,19-20,22-25H2,1-6H3,(H,53,61)(H,54,56)(H,55,62)(H3,51,52,63)/t29-,32+,33+,35+,37+,39-,41?,42+,45+,46+,47+,48-/m1/s1.

What are the key properties of (2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[4-[3-[[2-[(1S,2S,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]amino]-3-oxopropyl]phenyl]-6-methyl-4-oxoheptanamide?

(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[4-[3-[[2-[(1S,2S,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]amino]-3-oxopropyl]phenyl]-6-methyl-4-oxoheptanamide has a molecular weight of 910.07 g/mol, XLogP of 4.64, 19 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[4-[3-[[2-[(1S,2S,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]amino]-3-oxopropyl]phenyl]-6-methyl-4-oxoheptanamide is sourced from PubChem (CID 159702343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).