(2S)-3-[[[2-[[(2S)-2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-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]-2-methylpropanamide

C51H54FN9O13 — CID 174291838

About (2S)-3-[[[2-[[(2S)-2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-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]-2-methylpropanamide

(2S)-3-[[[2-[[(2S)-2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-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]-2-methylpropanamide (PubChem CID 174291838) has the molecular formula C51H54FN9O13 and a molecular weight of 1020.04 g/mol. Its IUPAC name is (2S)-3-[[[2-[[(2S)-2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-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]-2-methylpropanamide.

Molecular Properties

• Compound Name: (2S)-3-[[[2-[[(2S)-2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-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]-2-methylpropanamide
• PubChem CID: 174291838
• Molecular Formula: C51H54FN9O13
• Molecular Weight: 1020.04 g/mol
• Exact Mass: 1019.38
• IUPAC Name: (2S)-3-[[[2-[[(2S)-2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-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]-2-methylpropanamide
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)[C@@H](C)COCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCN1C(=O)C=CC1=O)CC3
• InChI: InChI=1S/C51H54FN9O13/c1-4-51(72)32-17-37-46-30(22-61(37)49(70)31(32)24-74-50(51)71)45-34(11-10-29-27(3)33(52)18-35(58-46)44(29)45)59-47(68)26(2)23-73-25-56-40(64)20-55-48(69)36(16-28-8-6-5-7-9-28)57-41(65)21-54-39(63)19-53-38(62)14-15-60-42(66)12-13-43(60)67/h5-9,12-13,17-18,26,34,36,72H,4,10-11,14-16,19-25H2,1-3H3,(H,53,62)(H,54,63)(H,55,69)(H,56,64)(H,57,65)(H,59,68)/t26-,34-,36-,51-/m0/s1
• InChIKey: LRXITMRSOJTURR-FULAUHIGSA-N
• XLogP: -0.25
• TPSA: 302.63 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1020.04
LogP ≤ 5	-0.25
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[[2-[[(2S)-2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-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]-2-methylpropanamide?

The IUPAC name of (2S)-3-[[[2-[[(2S)-2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-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]-2-methylpropanamide (CID 174291838) is (2S)-3-[[[2-[[(2S)-2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-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]-2-methylpropanamide.

What is the SMILES notation for (2S)-3-[[[2-[[(2S)-2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-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]-2-methylpropanamide?

The canonical SMILES for (2S)-3-[[[2-[[(2S)-2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-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]-2-methylpropanamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)[C@@H](C)COCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCN1C(=O)C=CC1=O)CC3.

What is the InChIKey of (2S)-3-[[[2-[[(2S)-2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-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]-2-methylpropanamide?

The InChIKey is LRXITMRSOJTURR-FULAUHIGSA-N. The full InChI is InChI=1S/C51H54FN9O13/c1-4-51(72)32-17-37-46-30(22-61(37)49(70)31(32)24-74-50(51)71)45-34(11-10-29-27(3)33(52)18-35(58-46)44(29)45)59-47(68)26(2)23-73-25-56-40(64)20-55-48(69)36(16-28-8-6-5-7-9-28)57-41(65)21-54-39(63)19-53-38(62)14-15-60-42(66)12-13-43(60)67/h5-9,12-13,17-18,26,34,36,72H,4,10-11,14-16,19-25H2,1-3H3,(H,53,62)(H,54,63)(H,55,69)(H,56,64)(H,57,65)(H,59,68)/t26-,34-,36-,51-/m0/s1.

What are the key properties of (2S)-3-[[[2-[[(2S)-2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-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]-2-methylpropanamide?

(2S)-3-[[[2-[[(2S)-2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-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]-2-methylpropanamide has a molecular weight of 1020.04 g/mol, XLogP of -0.25, 20 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[[[2-[[(2S)-2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-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]-2-methylpropanamide is sourced from PubChem (CID 174291838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).