(2S)-N-[(2S)-1-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8,21-dioxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-19-yl]amino]-1-oxopropan-2-yl]-2-[3-[2-[2-[2-[2-[[2-(5-fluoro-2-methylsulfonyl-1,3-benzothiazol-6-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide

C51H60FN7O15S2 — CID 176891025

About (2S)-N-[(2S)-1-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8,21-dioxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-19-yl]amino]-1-oxopropan-2-yl]-2-[3-[2-[2-[2-[2-[[2-(5-fluoro-2-methylsulfonyl-1,3-benzothiazol-6-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide

(2S)-N-[(2S)-1-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8,21-dioxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-19-yl]amino]-1-oxopropan-2-yl]-2-[3-[2-[2-[2-[2-[[2-(5-fluoro-2-methylsulfonyl-1,3-benzothiazol-6-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide (PubChem CID 176891025) has the molecular formula C51H60FN7O15S2 and a molecular weight of 1094.21 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8,21-dioxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-19-yl]amino]-1-oxopropan-2-yl]-2-[3-[2-[2-[2-[2-[[2-(5-fluoro-2-methylsulfonyl-1,3-benzothiazol-6-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8,21-dioxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-19-yl]amino]-1-oxopropan-2-yl]-2-[3-[2-[2-[2-[2-[[2-(5-fluoro-2-methylsulfonyl-1,3-benzothiazol-6-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide
• PubChem CID: 176891025
• Molecular Formula: C51H60FN7O15S2
• Molecular Weight: 1094.21 g/mol
• Exact Mass: 1093.36
• IUPAC Name: (2S)-N-[(2S)-1-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8,21-dioxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-19-yl]amino]-1-oxopropan-2-yl]-2-[3-[2-[2-[2-[2-[[2-(5-fluoro-2-methylsulfonyl-1,3-benzothiazol-6-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)Cc3cc4sc(S(C)(=O)=O)nc4cc3F)C(C)C)c3c1c2CCO3
• InChI: InChI=1S/C51H60FN7O15S2/c1-6-51(66)33-23-38-44-31(25-59(38)48(64)32(33)26-74-49(51)65)30-9-13-73-45-36(8-7-35(55-44)42(30)45)56-46(62)28(4)54-47(63)43(27(2)3)58-40(60)10-12-69-15-17-71-19-20-72-18-16-70-14-11-53-41(61)22-29-21-39-37(24-34(29)52)57-50(75-39)76(5,67)68/h7-8,21,23-24,27-28,43,66H,6,9-20,22,25-26H2,1-5H3,(H,53,61)(H,54,63)(H,56,62)(H,58,60)/t28-,43-,51-/m0/s1
• InChIKey: HETGHMXQLLMKGV-VFAYWIDPSA-N
• XLogP: 2.57
• TPSA: 291.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 25
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1094.21
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8,21-dioxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-19-yl]amino]-1-oxopropan-2-yl]-2-[3-[2-[2-[2-[2-[[2-(5-fluoro-2-methylsulfonyl-1,3-benzothiazol-6-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide?

The IUPAC name of (2S)-N-[(2S)-1-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8,21-dioxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-19-yl]amino]-1-oxopropan-2-yl]-2-[3-[2-[2-[2-[2-[[2-(5-fluoro-2-methylsulfonyl-1,3-benzothiazol-6-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide (CID 176891025) is (2S)-N-[(2S)-1-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8,21-dioxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-19-yl]amino]-1-oxopropan-2-yl]-2-[3-[2-[2-[2-[2-[[2-(5-fluoro-2-methylsulfonyl-1,3-benzothiazol-6-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8,21-dioxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-19-yl]amino]-1-oxopropan-2-yl]-2-[3-[2-[2-[2-[2-[[2-(5-fluoro-2-methylsulfonyl-1,3-benzothiazol-6-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide?

The canonical SMILES for (2S)-N-[(2S)-1-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8,21-dioxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-19-yl]amino]-1-oxopropan-2-yl]-2-[3-[2-[2-[2-[2-[[2-(5-fluoro-2-methylsulfonyl-1,3-benzothiazol-6-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)Cc3cc4sc(S(C)(=O)=O)nc4cc3F)C(C)C)c3c1c2CCO3.

What is the InChIKey of (2S)-N-[(2S)-1-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8,21-dioxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-19-yl]amino]-1-oxopropan-2-yl]-2-[3-[2-[2-[2-[2-[[2-(5-fluoro-2-methylsulfonyl-1,3-benzothiazol-6-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide?

The InChIKey is HETGHMXQLLMKGV-VFAYWIDPSA-N. The full InChI is InChI=1S/C51H60FN7O15S2/c1-6-51(66)33-23-38-44-31(25-59(38)48(64)32(33)26-74-49(51)65)30-9-13-73-45-36(8-7-35(55-44)42(30)45)56-46(62)28(4)54-47(63)43(27(2)3)58-40(60)10-12-69-15-17-71-19-20-72-18-16-70-14-11-53-41(61)22-29-21-39-37(24-34(29)52)57-50(75-39)76(5,67)68/h7-8,21,23-24,27-28,43,66H,6,9-20,22,25-26H2,1-5H3,(H,53,61)(H,54,63)(H,56,62)(H,58,60)/t28-,43-,51-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8,21-dioxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-19-yl]amino]-1-oxopropan-2-yl]-2-[3-[2-[2-[2-[2-[[2-(5-fluoro-2-methylsulfonyl-1,3-benzothiazol-6-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide?

(2S)-N-[(2S)-1-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8,21-dioxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-19-yl]amino]-1-oxopropan-2-yl]-2-[3-[2-[2-[2-[2-[[2-(5-fluoro-2-methylsulfonyl-1,3-benzothiazol-6-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide has a molecular weight of 1094.21 g/mol, XLogP of 2.57, 25 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8,21-dioxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-19-yl]amino]-1-oxopropan-2-yl]-2-[3-[2-[2-[2-[2-[[2-(5-fluoro-2-methylsulfonyl-1,3-benzothiazol-6-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide is sourced from PubChem (CID 176891025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).