5-(carbamoylamino)-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]pentanamide

C31H43F2N3O7 — CID 134575559

About 5-(carbamoylamino)-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]pentanamide

5-(carbamoylamino)-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]pentanamide (PubChem CID 134575559) has the molecular formula C31H43F2N3O7 and a molecular weight of 607.70 g/mol. Its IUPAC name is 5-(carbamoylamino)-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]pentanamide.

Molecular Properties

• Compound Name: 5-(carbamoylamino)-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]pentanamide
• PubChem CID: 134575559
• Molecular Formula: C31H43F2N3O7
• Molecular Weight: 607.70 g/mol
• Exact Mass: 607.31
• IUPAC Name: 5-(carbamoylamino)-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]pentanamide
• 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)CCCCNC(N)=O)O1
• InChI: InChI=1S/C31H43F2N3O7/c1-4-7-26-42-24-14-18-19-13-21(32)20-12-17(37)9-10-28(20,2)30(19,33)22(38)15-29(18,3)31(24,43-26)23(39)16-36-25(40)8-5-6-11-35-27(34)41/h9-10,12,18-19,21-22,24,26,38H,4-8,11,13-16H2,1-3H3,(H,36,40)(H3,34,35,41)/t18?,19-,21-,22-,24+,26?,28-,29-,30-,31+/m0/s1
• InChIKey: OLKRJRLCEPUKDN-XJRJSRHASA-N
• XLogP: 2.72
• TPSA: 157.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.70
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(carbamoylamino)-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]pentanamide?

The IUPAC name of 5-(carbamoylamino)-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]pentanamide (CID 134575559) is 5-(carbamoylamino)-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]pentanamide.

What is the SMILES notation for 5-(carbamoylamino)-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]pentanamide?

The canonical SMILES for 5-(carbamoylamino)-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]pentanamide 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)CCCCNC(N)=O)O1.

What is the InChIKey of 5-(carbamoylamino)-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]pentanamide?

The InChIKey is OLKRJRLCEPUKDN-XJRJSRHASA-N. The full InChI is InChI=1S/C31H43F2N3O7/c1-4-7-26-42-24-14-18-19-13-21(32)20-12-17(37)9-10-28(20,2)30(19,33)22(38)15-29(18,3)31(24,43-26)23(39)16-36-25(40)8-5-6-11-35-27(34)41/h9-10,12,18-19,21-22,24,26,38H,4-8,11,13-16H2,1-3H3,(H,36,40)(H3,34,35,41)/t18?,19-,21-,22-,24+,26?,28-,29-,30-,31+/m0/s1.

What are the key properties of 5-(carbamoylamino)-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]pentanamide?

5-(carbamoylamino)-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]pentanamide has a molecular weight of 607.70 g/mol, XLogP of 2.72, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(carbamoylamino)-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]pentanamide is sourced from PubChem (CID 134575559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).