1-[[3-[(6R)-21,22-difluoro-3,6,10,10-tetramethyl-12,12,24,24-tetraoxo-12λ6,24λ6-dithia-3,4,19,28,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]methyl]cyclopropane-1-carboxylic acid

C38H41F2N5O6S2 — CID 171076139

IUPAC1-[[3-[(6R)-21,22-difluoro-3,6,10,10-tetramethyl-12,12,24,24-tetraoxo-12λ6,24λ6-dithia-3,4,19,28,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]methyl]cyclopropane-1-carboxylic acid
SMILESCn1nc2nc1-c1cc(ccn1)S(=O)(=O)c1c(F)c(F)c3[nH]ccc3c1CCS(=O)(=O)CC(C)(C)CCC[C@]2(C)c1cccc(CC2(C(=O)O)CC2)c1
InChIInChI=1S/C38H41F2N5O6S2/c1-36(2)12-6-13-37(3,24-8-5-7-23(19-24)21-38(14-15-38)35(46)47)34-43-33(45(4)44-34)28-20-25(9-16-41-28)53(50,51)32-27(11-18-52(48,49)22-36)26-10-17-42-31(26)29(39)30(32)40/h5,7-10,16-17,19-20,42H,6,11-15,18,21-22H2,1-4H3,(H,46,47)/t37-/m1/s1
InChIKeyTUWZMYYTFNXLEX-DIPNUNPCSA-N
MW765.91 g/mol
LogP6.35
Rot. Bonds4

About 1-[[3-[(6R)-21,22-difluoro-3,6,10,10-tetramethyl-12,12,24,24-tetraoxo-12λ6,24λ6-dithia-3,4,19,28,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]methyl]cyclopropane-1-carboxylic acid

1-[[3-[(6R)-21,22-difluoro-3,6,10,10-tetramethyl-12,12,24,24-tetraoxo-12λ6,24λ6-dithia-3,4,19,28,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]methyl]cyclopropane-1-carboxylic acid (PubChem CID 171076139) has the molecular formula C38H41F2N5O6S2 and a molecular weight of 765.91 g/mol. Its IUPAC name is 1-[[3-[(6R)-21,22-difluoro-3,6,10,10-tetramethyl-12,12,24,24-tetraoxo-12λ6,24λ6-dithia-3,4,19,28,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[3-[(6R)-21,22-difluoro-3,6,10,10-tetramethyl-12,12,24,24-tetraoxo-12λ6,24λ6-dithia-3,4,19,28,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]methyl]cyclopropane-1-carboxylic acid
PubChem CID171076139
Molecular FormulaC38H41F2N5O6S2
Molecular Weight765.91 g/mol
Exact Mass765.25
IUPAC Name1-[[3-[(6R)-21,22-difluoro-3,6,10,10-tetramethyl-12,12,24,24-tetraoxo-12λ6,24λ6-dithia-3,4,19,28,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]methyl]cyclopropane-1-carboxylic acid
SMILESCn1nc2nc1-c1cc(ccn1)S(=O)(=O)c1c(F)c(F)c3[nH]ccc3c1CCS(=O)(=O)CC(C)(C)CCC[C@]2(C)c1cccc(CC2(C(=O)O)CC2)c1
InChIInChI=1S/C38H41F2N5O6S2/c1-36(2)12-6-13-37(3,24-8-5-7-23(19-24)21-38(14-15-38)35(46)47)34-43-33(45(4)44-34)28-20-25(9-16-41-28)53(50,51)32-27(11-18-52(48,49)22-36)26-10-17-42-31(26)29(39)30(32)40/h5,7-10,16-17,19-20,42H,6,11-15,18,21-22H2,1-4H3,(H,46,47)/t37-/m1/s1
InChIKeyTUWZMYYTFNXLEX-DIPNUNPCSA-N
XLogP6.35
TPSA164.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.91
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[[3-[(6R)-21,22-difluoro-3,6,10,10-tetramethyl-12,12,24,24-tetraoxo-12λ6,24λ6-dithia-3,4,19,28,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]methyl]cyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(6R)-21,22-difluoro-3,6,10,10-tetramethyl-12,12,24,24-tetraoxo-12λ6,24λ6-dithia-3,4,19,28,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[3-[(6R)-21,22-difluoro-3,6,10,10-tetramethyl-12,12,24,24-tetraoxo-12λ6,24λ6-dithia-3,4,19,28,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]methyl]cyclopropane-1-carboxylic acid (CID 171076139) is 1-[[3-[(6R)-21,22-difluoro-3,6,10,10-tetramethyl-12,12,24,24-tetraoxo-12λ6,24λ6-dithia-3,4,19,28,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[3-[(6R)-21,22-difluoro-3,6,10,10-tetramethyl-12,12,24,24-tetraoxo-12λ6,24λ6-dithia-3,4,19,28,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[3-[(6R)-21,22-difluoro-3,6,10,10-tetramethyl-12,12,24,24-tetraoxo-12λ6,24λ6-dithia-3,4,19,28,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]methyl]cyclopropane-1-carboxylic acid is Cn1nc2nc1-c1cc(ccn1)S(=O)(=O)c1c(F)c(F)c3[nH]ccc3c1CCS(=O)(=O)CC(C)(C)CCC[C@]2(C)c1cccc(CC2(C(=O)O)CC2)c1.
What is the InChIKey of 1-[[3-[(6R)-21,22-difluoro-3,6,10,10-tetramethyl-12,12,24,24-tetraoxo-12λ6,24λ6-dithia-3,4,19,28,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is TUWZMYYTFNXLEX-DIPNUNPCSA-N. The full InChI is InChI=1S/C38H41F2N5O6S2/c1-36(2)12-6-13-37(3,24-8-5-7-23(19-24)21-38(14-15-38)35(46)47)34-43-33(45(4)44-34)28-20-25(9-16-41-28)53(50,51)32-27(11-18-52(48,49)22-36)26-10-17-42-31(26)29(39)30(32)40/h5,7-10,16-17,19-20,42H,6,11-15,18,21-22H2,1-4H3,(H,46,47)/t37-/m1/s1.
What are the key properties of 1-[[3-[(6R)-21,22-difluoro-3,6,10,10-tetramethyl-12,12,24,24-tetraoxo-12λ6,24λ6-dithia-3,4,19,28,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]methyl]cyclopropane-1-carboxylic acid?
1-[[3-[(6R)-21,22-difluoro-3,6,10,10-tetramethyl-12,12,24,24-tetraoxo-12λ6,24λ6-dithia-3,4,19,28,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 765.91 g/mol, XLogP of 6.35, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(6R)-21,22-difluoro-3,6,10,10-tetramethyl-12,12,24,24-tetraoxo-12λ6,24λ6-dithia-3,4,19,28,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 171076139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).