4-[[2-[[(2S)-2-[[2-[[2-(3-aminopropanoylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]butanamide

C46H52FN9O10 — CID 166863377

About 4-[[2-[[(2S)-2-[[2-[[2-(3-aminopropanoylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]butanamide

4-[[2-[[(2S)-2-[[2-[[2-(3-aminopropanoylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]butanamide (PubChem CID 166863377) has the molecular formula C46H52FN9O10 and a molecular weight of 909.97 g/mol. Its IUPAC name is 4-[[2-[[(2S)-2-[[2-[[2-(3-aminopropanoylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]butanamide.

Molecular Properties

• Compound Name: 4-[[2-[[(2S)-2-[[2-[[2-(3-aminopropanoylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]butanamide
• PubChem CID: 166863377
• Molecular Formula: C46H52FN9O10
• Molecular Weight: 909.97 g/mol
• Exact Mass: 909.38
• IUPAC Name: 4-[[2-[[(2S)-2-[[2-[[2-(3-aminopropanoylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]butanamide
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2C(NC(=O)CCCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCN)CC3
• InChI: InChI=1S/C46H52FN9O10/c1-3-46(65)29-17-34-42-27(22-56(34)44(63)28(29)23-66-45(46)64)41-31(12-11-26-24(2)30(47)18-32(55-42)40(26)41)53-36(58)10-7-15-49-37(59)20-52-43(62)33(16-25-8-5-4-6-9-25)54-39(61)21-51-38(60)19-50-35(57)13-14-48/h4-6,8-9,17-18,31,33,65H,3,7,10-16,19-23,48H2,1-2H3,(H,49,59)(H,50,57)(H,51,60)(H,52,62)(H,53,58)(H,54,61)/t31?,33-,46-/m0/s1
• InChIKey: IZHHHHYVSQAWPO-SURWKJRBSA-N
• XLogP: -0.05
• TPSA: 282.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	909.97
LogP ≤ 5	-0.05
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[(2S)-2-[[2-[[2-(3-aminopropanoylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]butanamide?

The IUPAC name of 4-[[2-[[(2S)-2-[[2-[[2-(3-aminopropanoylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]butanamide (CID 166863377) is 4-[[2-[[(2S)-2-[[2-[[2-(3-aminopropanoylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]butanamide.

What is the SMILES notation for 4-[[2-[[(2S)-2-[[2-[[2-(3-aminopropanoylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]butanamide?

The canonical SMILES for 4-[[2-[[(2S)-2-[[2-[[2-(3-aminopropanoylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]butanamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2C(NC(=O)CCCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCN)CC3.

What is the InChIKey of 4-[[2-[[(2S)-2-[[2-[[2-(3-aminopropanoylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]butanamide?

The InChIKey is IZHHHHYVSQAWPO-SURWKJRBSA-N. The full InChI is InChI=1S/C46H52FN9O10/c1-3-46(65)29-17-34-42-27(22-56(34)44(63)28(29)23-66-45(46)64)41-31(12-11-26-24(2)30(47)18-32(55-42)40(26)41)53-36(58)10-7-15-49-37(59)20-52-43(62)33(16-25-8-5-4-6-9-25)54-39(61)21-51-38(60)19-50-35(57)13-14-48/h4-6,8-9,17-18,31,33,65H,3,7,10-16,19-23,48H2,1-2H3,(H,49,59)(H,50,57)(H,51,60)(H,52,62)(H,53,58)(H,54,61)/t31?,33-,46-/m0/s1.

What are the key properties of 4-[[2-[[(2S)-2-[[2-[[2-(3-aminopropanoylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]butanamide?

4-[[2-[[(2S)-2-[[2-[[2-(3-aminopropanoylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]butanamide has a molecular weight of 909.97 g/mol, XLogP of -0.05, 18 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[(2S)-2-[[2-[[2-(3-aminopropanoylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]butanamide is sourced from PubChem (CID 166863377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).