(2S)-2-acetamido-3-(5-fluoro-1H-indol-3-yl)-N-[[(18S,24S,27S,30S,36S)-41-fluoro-24-[(4-methoxyphenyl)methyl]-18,27-dimethyl-17,23,26,29,35-pentaoxo-13-thia-1,4,5,6,16,22,25,28,34-nonazaheptacyclo[36.6.1.13,6.17,11.018,22.030,34.039,44]heptatetraconta-3(47),4,7,9,11(46),38(45),39(44),40,42-nonaen-36-yl]methyl]propanamide

C61H68F2N12O8S — CID 153379141

IUPAC(2S)-2-acetamido-3-(5-fluoro-1H-indol-3-yl)-N-[[(18S,24S,27S,30S,36S)-41-fluoro-24-[(4-methoxyphenyl)methyl]-18,27-dimethyl-17,23,26,29,35-pentaoxo-13-thia-1,4,5,6,16,22,25,28,34-nonazaheptacyclo[36.6.1.13,6.17,11.018,22.030,34.039,44]heptatetraconta-3(47),4,7,9,11(46),38(45),39(44),40,42-nonaen-36-yl]methyl]propanamide
SMILESCOc1ccc(C[C@@H]2NC(=O)[C@H](C)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CNC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(C)=O)Cc3cn(c4ccc(F)cc34)Cc3cn(nn3)-c3cccc(c3)CSCCNC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C61H68F2N12O8S/c1-36-55(77)69-52(25-38-11-15-47(83-4)16-12-38)59(81)74-22-7-19-61(74,3)60(82)64-20-23-84-35-39-8-5-9-46(24-39)75-34-45(70-71-75)33-72-32-42(49-29-44(63)14-18-53(49)72)26-41(58(80)73-21-6-10-54(73)57(79)67-36)31-66-56(78)51(68-37(2)76)27-40-30-65-50-17-13-43(62)28-48(40)50/h5,8-9,11-18,24,28-30,32,34,36,41,51-52,54,65H,6-7,10,19-23,25-27,31,33,35H2,1-4H3,(H,64,82)(H,66,78)(H,67,79)(H,68,76)(H,69,77)/t36-,41-,51-,52-,54-,61-/m0/s1
InChIKeyPHMXNNALOFSQIM-MBAUPWSLSA-N
MW1167.35 g/mol
LogP5.03
Rot. Bonds9

About (2S)-2-acetamido-3-(5-fluoro-1H-indol-3-yl)-N-[[(18S,24S,27S,30S,36S)-41-fluoro-24-[(4-methoxyphenyl)methyl]-18,27-dimethyl-17,23,26,29,35-pentaoxo-13-thia-1,4,5,6,16,22,25,28,34-nonazaheptacyclo[36.6.1.13,6.17,11.018,22.030,34.039,44]heptatetraconta-3(47),4,7,9,11(46),38(45),39(44),40,42-nonaen-36-yl]methyl]propanamide

(2S)-2-acetamido-3-(5-fluoro-1H-indol-3-yl)-N-[[(18S,24S,27S,30S,36S)-41-fluoro-24-[(4-methoxyphenyl)methyl]-18,27-dimethyl-17,23,26,29,35-pentaoxo-13-thia-1,4,5,6,16,22,25,28,34-nonazaheptacyclo[36.6.1.13,6.17,11.018,22.030,34.039,44]heptatetraconta-3(47),4,7,9,11(46),38(45),39(44),40,42-nonaen-36-yl]methyl]propanamide (PubChem CID 153379141) has the molecular formula C61H68F2N12O8S and a molecular weight of 1167.35 g/mol. Its IUPAC name is (2S)-2-acetamido-3-(5-fluoro-1H-indol-3-yl)-N-[[(18S,24S,27S,30S,36S)-41-fluoro-24-[(4-methoxyphenyl)methyl]-18,27-dimethyl-17,23,26,29,35-pentaoxo-13-thia-1,4,5,6,16,22,25,28,34-nonazaheptacyclo[36.6.1.13,6.17,11.018,22.030,34.039,44]heptatetraconta-3(47),4,7,9,11(46),38(45),39(44),40,42-nonaen-36-yl]methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-3-(5-fluoro-1H-indol-3-yl)-N-[[(18S,24S,27S,30S,36S)-41-fluoro-24-[(4-methoxyphenyl)methyl]-18,27-dimethyl-17,23,26,29,35-pentaoxo-13-thia-1,4,5,6,16,22,25,28,34-nonazaheptacyclo[36.6.1.13,6.17,11.018,22.030,34.039,44]heptatetraconta-3(47),4,7,9,11(46),38(45),39(44),40,42-nonaen-36-yl]methyl]propanamide
PubChem CID153379141
Molecular FormulaC61H68F2N12O8S
Molecular Weight1167.35 g/mol
Exact Mass1166.50
IUPAC Name(2S)-2-acetamido-3-(5-fluoro-1H-indol-3-yl)-N-[[(18S,24S,27S,30S,36S)-41-fluoro-24-[(4-methoxyphenyl)methyl]-18,27-dimethyl-17,23,26,29,35-pentaoxo-13-thia-1,4,5,6,16,22,25,28,34-nonazaheptacyclo[36.6.1.13,6.17,11.018,22.030,34.039,44]heptatetraconta-3(47),4,7,9,11(46),38(45),39(44),40,42-nonaen-36-yl]methyl]propanamide
SMILESCOc1ccc(C[C@@H]2NC(=O)[C@H](C)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CNC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(C)=O)Cc3cn(c4ccc(F)cc34)Cc3cn(nn3)-c3cccc(c3)CSCCNC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C61H68F2N12O8S/c1-36-55(77)69-52(25-38-11-15-47(83-4)16-12-38)59(81)74-22-7-19-61(74,3)60(82)64-20-23-84-35-39-8-5-9-46(24-39)75-34-45(70-71-75)33-72-32-42(49-29-44(63)14-18-53(49)72)26-41(58(80)73-21-6-10-54(73)57(79)67-36)31-66-56(78)51(68-37(2)76)27-40-30-65-50-17-13-43(62)28-48(40)50/h5,8-9,11-18,24,28-30,32,34,36,41,51-52,54,65H,6-7,10,19-23,25-27,31,33,35H2,1-4H3,(H,64,82)(H,66,78)(H,67,79)(H,68,76)(H,69,77)/t36-,41-,51-,52-,54-,61-/m0/s1
InChIKeyPHMXNNALOFSQIM-MBAUPWSLSA-N
XLogP5.03
TPSA246.78 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001167.35
LogP ≤ 55.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze (2S)-2-acetamido-3-(5-fluoro-1H-indol-3-yl)-N-[[(18S,24S,27S,30S,36S)-41-fluoro-24-[(4-methoxyphenyl)methyl]-18,27-dimethyl-17,23,26,29,35-pentaoxo-13-thia-1,4,5,6,16,22,25,28,34-nonazaheptacyclo[36.6.1.13,6.17,11.018,22.030,34.039,44]heptatetraconta-3(47),4,7,9,11(46),38(45),39(44),40,42-nonaen-36-yl]methyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-(5-fluoro-1H-indol-3-yl)-N-[[(18S,24S,27S,30S,36S)-41-fluoro-24-[(4-methoxyphenyl)methyl]-18,27-dimethyl-17,23,26,29,35-pentaoxo-13-thia-1,4,5,6,16,22,25,28,34-nonazaheptacyclo[36.6.1.13,6.17,11.018,22.030,34.039,44]heptatetraconta-3(47),4,7,9,11(46),38(45),39(44),40,42-nonaen-36-yl]methyl]propanamide?
The IUPAC name of (2S)-2-acetamido-3-(5-fluoro-1H-indol-3-yl)-N-[[(18S,24S,27S,30S,36S)-41-fluoro-24-[(4-methoxyphenyl)methyl]-18,27-dimethyl-17,23,26,29,35-pentaoxo-13-thia-1,4,5,6,16,22,25,28,34-nonazaheptacyclo[36.6.1.13,6.17,11.018,22.030,34.039,44]heptatetraconta-3(47),4,7,9,11(46),38(45),39(44),40,42-nonaen-36-yl]methyl]propanamide (CID 153379141) is (2S)-2-acetamido-3-(5-fluoro-1H-indol-3-yl)-N-[[(18S,24S,27S,30S,36S)-41-fluoro-24-[(4-methoxyphenyl)methyl]-18,27-dimethyl-17,23,26,29,35-pentaoxo-13-thia-1,4,5,6,16,22,25,28,34-nonazaheptacyclo[36.6.1.13,6.17,11.018,22.030,34.039,44]heptatetraconta-3(47),4,7,9,11(46),38(45),39(44),40,42-nonaen-36-yl]methyl]propanamide.
What is the SMILES notation for (2S)-2-acetamido-3-(5-fluoro-1H-indol-3-yl)-N-[[(18S,24S,27S,30S,36S)-41-fluoro-24-[(4-methoxyphenyl)methyl]-18,27-dimethyl-17,23,26,29,35-pentaoxo-13-thia-1,4,5,6,16,22,25,28,34-nonazaheptacyclo[36.6.1.13,6.17,11.018,22.030,34.039,44]heptatetraconta-3(47),4,7,9,11(46),38(45),39(44),40,42-nonaen-36-yl]methyl]propanamide?
The canonical SMILES for (2S)-2-acetamido-3-(5-fluoro-1H-indol-3-yl)-N-[[(18S,24S,27S,30S,36S)-41-fluoro-24-[(4-methoxyphenyl)methyl]-18,27-dimethyl-17,23,26,29,35-pentaoxo-13-thia-1,4,5,6,16,22,25,28,34-nonazaheptacyclo[36.6.1.13,6.17,11.018,22.030,34.039,44]heptatetraconta-3(47),4,7,9,11(46),38(45),39(44),40,42-nonaen-36-yl]methyl]propanamide is COc1ccc(C[C@@H]2NC(=O)[C@H](C)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CNC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(C)=O)Cc3cn(c4ccc(F)cc34)Cc3cn(nn3)-c3cccc(c3)CSCCNC(=O)[C@]3(C)CCCN3C2=O)cc1.
What is the InChIKey of (2S)-2-acetamido-3-(5-fluoro-1H-indol-3-yl)-N-[[(18S,24S,27S,30S,36S)-41-fluoro-24-[(4-methoxyphenyl)methyl]-18,27-dimethyl-17,23,26,29,35-pentaoxo-13-thia-1,4,5,6,16,22,25,28,34-nonazaheptacyclo[36.6.1.13,6.17,11.018,22.030,34.039,44]heptatetraconta-3(47),4,7,9,11(46),38(45),39(44),40,42-nonaen-36-yl]methyl]propanamide?
The InChIKey is PHMXNNALOFSQIM-MBAUPWSLSA-N. The full InChI is InChI=1S/C61H68F2N12O8S/c1-36-55(77)69-52(25-38-11-15-47(83-4)16-12-38)59(81)74-22-7-19-61(74,3)60(82)64-20-23-84-35-39-8-5-9-46(24-39)75-34-45(70-71-75)33-72-32-42(49-29-44(63)14-18-53(49)72)26-41(58(80)73-21-6-10-54(73)57(79)67-36)31-66-56(78)51(68-37(2)76)27-40-30-65-50-17-13-43(62)28-48(40)50/h5,8-9,11-18,24,28-30,32,34,36,41,51-52,54,65H,6-7,10,19-23,25-27,31,33,35H2,1-4H3,(H,64,82)(H,66,78)(H,67,79)(H,68,76)(H,69,77)/t36-,41-,51-,52-,54-,61-/m0/s1.
What are the key properties of (2S)-2-acetamido-3-(5-fluoro-1H-indol-3-yl)-N-[[(18S,24S,27S,30S,36S)-41-fluoro-24-[(4-methoxyphenyl)methyl]-18,27-dimethyl-17,23,26,29,35-pentaoxo-13-thia-1,4,5,6,16,22,25,28,34-nonazaheptacyclo[36.6.1.13,6.17,11.018,22.030,34.039,44]heptatetraconta-3(47),4,7,9,11(46),38(45),39(44),40,42-nonaen-36-yl]methyl]propanamide?
(2S)-2-acetamido-3-(5-fluoro-1H-indol-3-yl)-N-[[(18S,24S,27S,30S,36S)-41-fluoro-24-[(4-methoxyphenyl)methyl]-18,27-dimethyl-17,23,26,29,35-pentaoxo-13-thia-1,4,5,6,16,22,25,28,34-nonazaheptacyclo[36.6.1.13,6.17,11.018,22.030,34.039,44]heptatetraconta-3(47),4,7,9,11(46),38(45),39(44),40,42-nonaen-36-yl]methyl]propanamide has a molecular weight of 1167.35 g/mol, XLogP of 5.03, 9 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-(5-fluoro-1H-indol-3-yl)-N-[[(18S,24S,27S,30S,36S)-41-fluoro-24-[(4-methoxyphenyl)methyl]-18,27-dimethyl-17,23,26,29,35-pentaoxo-13-thia-1,4,5,6,16,22,25,28,34-nonazaheptacyclo[36.6.1.13,6.17,11.018,22.030,34.039,44]heptatetraconta-3(47),4,7,9,11(46),38(45),39(44),40,42-nonaen-36-yl]methyl]propanamide is sourced from PubChem (CID 153379141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).