4-[(2-amino-2-oxoethyl)-[(2S)-2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-N-[(10S,23S)-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

C50H52FN9O12 — CID 118305168

About 4-[(2-amino-2-oxoethyl)-[(2S)-2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-N-[(10S,23S)-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-amino-2-oxoethyl)-[(2S)-2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-N-[(10S,23S)-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 118305168) has the molecular formula C50H52FN9O12 and a molecular weight of 990.01 g/mol. Its IUPAC name is 4-[(2-amino-2-oxoethyl)-[(2S)-2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-N-[(10S,23S)-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-amino-2-oxoethyl)-[(2S)-2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-N-[(10S,23S)-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: 118305168
• Molecular Formula: C50H52FN9O12
• Molecular Weight: 990.01 g/mol
• Exact Mass: 989.37
• IUPAC Name: 4-[(2-amino-2-oxoethyl)-[(2S)-2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-N-[(10S,23S)-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)c3c1c2[C@@H](NC(=O)CCCN(CC(N)=O)C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCN1C(=O)C=CC1=O)CC3
• InChI: InChI=1S/C50H52FN9O12/c1-3-50(71)31-19-36-46-29(23-60(36)47(68)30(31)25-72-49(50)70)45-33(12-11-28-26(2)32(51)20-34(57-46)44(28)45)55-39(63)10-7-16-58(24-37(52)61)48(69)35(18-27-8-5-4-6-9-27)56-41(65)22-54-40(64)21-53-38(62)15-17-59-42(66)13-14-43(59)67/h4-6,8-9,13-14,19-20,33,35,71H,3,7,10-12,15-18,21-25H2,1-2H3,(H2,52,61)(H,53,62)(H,54,64)(H,55,63)(H,56,65)/t33-,35-,50-/m0/s1
• InChIKey: FNLDWAHOKJKYEI-LMYCYDIJSA-N
• XLogP: -0.00
• TPSA: 298.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	990.01
LogP ≤ 5	-0.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-2-oxoethyl)-[(2S)-2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-N-[(10S,23S)-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-amino-2-oxoethyl)-[(2S)-2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-N-[(10S,23S)-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 118305168) is 4-[(2-amino-2-oxoethyl)-[(2S)-2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-N-[(10S,23S)-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-amino-2-oxoethyl)-[(2S)-2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-N-[(10S,23S)-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-amino-2-oxoethyl)-[(2S)-2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-N-[(10S,23S)-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)c3c1c2[C@@H](NC(=O)CCCN(CC(N)=O)C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCN1C(=O)C=CC1=O)CC3.

What is the InChIKey of 4-[(2-amino-2-oxoethyl)-[(2S)-2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-N-[(10S,23S)-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 FNLDWAHOKJKYEI-LMYCYDIJSA-N. The full InChI is InChI=1S/C50H52FN9O12/c1-3-50(71)31-19-36-46-29(23-60(36)47(68)30(31)25-72-49(50)70)45-33(12-11-28-26(2)32(51)20-34(57-46)44(28)45)55-39(63)10-7-16-58(24-37(52)61)48(69)35(18-27-8-5-4-6-9-27)56-41(65)22-54-40(64)21-53-38(62)15-17-59-42(66)13-14-43(59)67/h4-6,8-9,13-14,19-20,33,35,71H,3,7,10-12,15-18,21-25H2,1-2H3,(H2,52,61)(H,53,62)(H,54,64)(H,55,63)(H,56,65)/t33-,35-,50-/m0/s1.

What are the key properties of 4-[(2-amino-2-oxoethyl)-[(2S)-2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-N-[(10S,23S)-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-amino-2-oxoethyl)-[(2S)-2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-N-[(10S,23S)-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 990.01 g/mol, XLogP of -0.00, 19 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-amino-2-oxoethyl)-[(2S)-2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-N-[(10S,23S)-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 118305168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).