N-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-7-(1-oxobutan-2-yl)-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]-4-[[2-[[3-[[2-[[2-[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]-4-phenylbut-1-en-2-yl]amino]acetyl]amino]butanamide;2-(methylamino)acetaldehyde

C55H65FN10O10 — CID 178136455

About N-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-7-(1-oxobutan-2-yl)-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]-4-[[2-[[3-[[2-[[2-[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]-4-phenylbut-1-en-2-yl]amino]acetyl]amino]butanamide;2-(methylamino)acetaldehyde

N-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-7-(1-oxobutan-2-yl)-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]-4-[[2-[[3-[[2-[[2-[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]-4-phenylbut-1-en-2-yl]amino]acetyl]amino]butanamide;2-(methylamino)acetaldehyde (PubChem CID 178136455) has the molecular formula C55H65FN10O10 and a molecular weight of 1045.18 g/mol. Its IUPAC name is N-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-7-(1-oxobutan-2-yl)-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]-4-[[2-[[3-[[2-[[2-[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]-4-phenylbut-1-en-2-yl]amino]acetyl]amino]butanamide;2-(methylamino)acetaldehyde.

Molecular Properties

• Compound Name: N-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-7-(1-oxobutan-2-yl)-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]-4-[[2-[[3-[[2-[[2-[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]-4-phenylbut-1-en-2-yl]amino]acetyl]amino]butanamide;2-(methylamino)acetaldehyde
• PubChem CID: 178136455
• Molecular Formula: C55H65FN10O10
• Molecular Weight: 1045.18 g/mol
• Exact Mass: 1044.49
• IUPAC Name: N-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-7-(1-oxobutan-2-yl)-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]-4-[[2-[[3-[[2-[[2-[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]-4-phenylbut-1-en-2-yl]amino]acetyl]amino]butanamide;2-(methylamino)acetaldehyde
• SMILES: C=C(NCC(=O)NCCCC(=O)NC1CCc2c(C)c(F)cc3nc4c(c1c23)Cn1c-4cc(C(C=O)CC)c(COC)c1=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CN1C(=C)C=CC1=O.CNCC=O
• InChI: InChI=1S/C52H58FN9O9.C3H7NO/c1-6-33(27-63)35-20-42-51-36(25-62(42)52(70)37(35)28-71-5)50-39(16-15-34-30(3)38(53)21-41(60-51)49(34)50)58-43(64)13-10-18-54-44(65)22-55-31(4)40(19-32-11-8-7-9-12-32)59-46(67)24-56-45(66)23-57-47(68)26-61-29(2)14-17-48(61)69;1-4-2-3-5/h7-9,11-12,14,17,20-21,27,33,39-40,55H,2,4,6,10,13,15-16,18-19,22-26,28H2,1,3,5H3,(H,54,65)(H,56,66)(H,57,68)(H,58,64)(H,59,67);3-4H,2H2,1H3
• InChIKey: VQVGPBDKUMMZNQ-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 268.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1045.18
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-7-(1-oxobutan-2-yl)-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]-4-[[2-[[3-[[2-[[2-[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]-4-phenylbut-1-en-2-yl]amino]acetyl]amino]butanamide;2-(methylamino)acetaldehyde?

The IUPAC name of N-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-7-(1-oxobutan-2-yl)-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]-4-[[2-[[3-[[2-[[2-[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]-4-phenylbut-1-en-2-yl]amino]acetyl]amino]butanamide;2-(methylamino)acetaldehyde (CID 178136455) is N-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-7-(1-oxobutan-2-yl)-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]-4-[[2-[[3-[[2-[[2-[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]-4-phenylbut-1-en-2-yl]amino]acetyl]amino]butanamide;2-(methylamino)acetaldehyde.

What is the SMILES notation for N-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-7-(1-oxobutan-2-yl)-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]-4-[[2-[[3-[[2-[[2-[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]-4-phenylbut-1-en-2-yl]amino]acetyl]amino]butanamide;2-(methylamino)acetaldehyde?

The canonical SMILES for N-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-7-(1-oxobutan-2-yl)-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]-4-[[2-[[3-[[2-[[2-[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]-4-phenylbut-1-en-2-yl]amino]acetyl]amino]butanamide;2-(methylamino)acetaldehyde is C=C(NCC(=O)NCCCC(=O)NC1CCc2c(C)c(F)cc3nc4c(c1c23)Cn1c-4cc(C(C=O)CC)c(COC)c1=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CN1C(=C)C=CC1=O.CNCC=O.

What is the InChIKey of N-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-7-(1-oxobutan-2-yl)-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]-4-[[2-[[3-[[2-[[2-[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]-4-phenylbut-1-en-2-yl]amino]acetyl]amino]butanamide;2-(methylamino)acetaldehyde?

The InChIKey is VQVGPBDKUMMZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H58FN9O9.C3H7NO/c1-6-33(27-63)35-20-42-51-36(25-62(42)52(70)37(35)28-71-5)50-39(16-15-34-30(3)38(53)21-41(60-51)49(34)50)58-43(64)13-10-18-54-44(65)22-55-31(4)40(19-32-11-8-7-9-12-32)59-46(67)24-56-45(66)23-57-47(68)26-61-29(2)14-17-48(61)69;1-4-2-3-5/h7-9,11-12,14,17,20-21,27,33,39-40,55H,2,4,6,10,13,15-16,18-19,22-26,28H2,1,3,5H3,(H,54,65)(H,56,66)(H,57,68)(H,58,64)(H,59,67);3-4H,2H2,1H3.

What are the key properties of N-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-7-(1-oxobutan-2-yl)-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]-4-[[2-[[3-[[2-[[2-[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]-4-phenylbut-1-en-2-yl]amino]acetyl]amino]butanamide;2-(methylamino)acetaldehyde?

N-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-7-(1-oxobutan-2-yl)-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]-4-[[2-[[3-[[2-[[2-[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]-4-phenylbut-1-en-2-yl]amino]acetyl]amino]butanamide;2-(methylamino)acetaldehyde has a molecular weight of 1045.18 g/mol, XLogP of 2.09, 25 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-7-(1-oxobutan-2-yl)-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]-4-[[2-[[3-[[2-[[2-[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]-4-phenylbut-1-en-2-yl]amino]acetyl]amino]butanamide;2-(methylamino)acetaldehyde is sourced from PubChem (CID 178136455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).