(1S,4S,10S,13R,28S,34S,37S,40S,43S)-28-(4-aminobutyl)-34,37-bis[(5-fluoro-1H-indol-3-yl)methyl]-4-[(4-hydroxyphenyl)methyl]-10-methyl-2,5,11,26,29,32,35,38,47-nonaoxo-15,23,44-trithia-3,6,12,27,30,33,36,39,46-nonazapentacyclo[38.5.2.117,21.06,10.043,46]octatetraconta-17,19,21(48)-triene-13-carboxamide

C67H79F2N13O11S3 — CID 159899066

IUPAC(1S,4S,10S,13R,28S,34S,37S,40S,43S)-28-(4-aminobutyl)-34,37-bis[(5-fluoro-1H-indol-3-yl)methyl]-4-[(4-hydroxyphenyl)methyl]-10-methyl-2,5,11,26,29,32,35,38,47-nonaoxo-15,23,44-trithia-3,6,12,27,30,33,36,39,46-nonazapentacyclo[38.5.2.117,21.06,10.043,46]octatetraconta-17,19,21(48)-triene-13-carboxamide
SMILESC[C@@]12CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H]1CS[C@H]3CC[C@H](NC(=O)[C@H](Cc4c[nH]c5ccc(F)cc45)NC(=O)[C@H](Cc4c[nH]c5ccc(F)cc45)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CCSCc4cccc(c4)CSC[C@@H](C(N)=O)NC2=O)C(=O)N31
InChIInChI=1S/C67H79F2N13O11S3/c1-67-20-5-22-81(67)64(91)53(25-37-9-13-44(83)14-10-37)79-63(90)55-36-96-58-18-17-50(65(92)82(55)58)77-62(89)52(27-41-31-73-48-16-12-43(69)29-46(41)48)78-61(88)51(26-40-30-72-47-15-11-42(68)28-45(40)47)76-57(85)32-74-60(87)49(8-2-3-21-70)75-56(84)19-23-94-33-38-6-4-7-39(24-38)34-95-35-54(59(71)86)80-66(67)93/h4,6-7,9-16,24,28-31,49-55,58,72-73,83H,2-3,5,8,17-23,25-27,32-36,70H2,1H3,(H2,71,86)(H,74,87)(H,75,84)(H,76,85)(H,77,89)(H,78,88)(H,79,90)(H,80,93)/t49-,50-,51-,52-,53-,54-,55+,58-,67-/m0/s1
InChIKeyNVSJEUHVXKYKFJ-MBXVORKWSA-N
MW1376.65 g/mol
LogP3.32
Rot. Bonds11

About (1S,4S,10S,13R,28S,34S,37S,40S,43S)-28-(4-aminobutyl)-34,37-bis[(5-fluoro-1H-indol-3-yl)methyl]-4-[(4-hydroxyphenyl)methyl]-10-methyl-2,5,11,26,29,32,35,38,47-nonaoxo-15,23,44-trithia-3,6,12,27,30,33,36,39,46-nonazapentacyclo[38.5.2.117,21.06,10.043,46]octatetraconta-17,19,21(48)-triene-13-carboxamide

(1S,4S,10S,13R,28S,34S,37S,40S,43S)-28-(4-aminobutyl)-34,37-bis[(5-fluoro-1H-indol-3-yl)methyl]-4-[(4-hydroxyphenyl)methyl]-10-methyl-2,5,11,26,29,32,35,38,47-nonaoxo-15,23,44-trithia-3,6,12,27,30,33,36,39,46-nonazapentacyclo[38.5.2.117,21.06,10.043,46]octatetraconta-17,19,21(48)-triene-13-carboxamide (PubChem CID 159899066) has the molecular formula C67H79F2N13O11S3 and a molecular weight of 1376.65 g/mol. Its IUPAC name is (1S,4S,10S,13R,28S,34S,37S,40S,43S)-28-(4-aminobutyl)-34,37-bis[(5-fluoro-1H-indol-3-yl)methyl]-4-[(4-hydroxyphenyl)methyl]-10-methyl-2,5,11,26,29,32,35,38,47-nonaoxo-15,23,44-trithia-3,6,12,27,30,33,36,39,46-nonazapentacyclo[38.5.2.117,21.06,10.043,46]octatetraconta-17,19,21(48)-triene-13-carboxamide.

Molecular Properties

Compound Name(1S,4S,10S,13R,28S,34S,37S,40S,43S)-28-(4-aminobutyl)-34,37-bis[(5-fluoro-1H-indol-3-yl)methyl]-4-[(4-hydroxyphenyl)methyl]-10-methyl-2,5,11,26,29,32,35,38,47-nonaoxo-15,23,44-trithia-3,6,12,27,30,33,36,39,46-nonazapentacyclo[38.5.2.117,21.06,10.043,46]octatetraconta-17,19,21(48)-triene-13-carboxamide
PubChem CID159899066
Molecular FormulaC67H79F2N13O11S3
Molecular Weight1376.65 g/mol
Exact Mass1375.52
IUPAC Name(1S,4S,10S,13R,28S,34S,37S,40S,43S)-28-(4-aminobutyl)-34,37-bis[(5-fluoro-1H-indol-3-yl)methyl]-4-[(4-hydroxyphenyl)methyl]-10-methyl-2,5,11,26,29,32,35,38,47-nonaoxo-15,23,44-trithia-3,6,12,27,30,33,36,39,46-nonazapentacyclo[38.5.2.117,21.06,10.043,46]octatetraconta-17,19,21(48)-triene-13-carboxamide
SMILESC[C@@]12CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H]1CS[C@H]3CC[C@H](NC(=O)[C@H](Cc4c[nH]c5ccc(F)cc45)NC(=O)[C@H](Cc4c[nH]c5ccc(F)cc45)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CCSCc4cccc(c4)CSC[C@@H](C(N)=O)NC2=O)C(=O)N31
InChIInChI=1S/C67H79F2N13O11S3/c1-67-20-5-22-81(67)64(91)53(25-37-9-13-44(83)14-10-37)79-63(90)55-36-96-58-18-17-50(65(92)82(55)58)77-62(89)52(27-41-31-73-48-16-12-43(69)29-46(41)48)78-61(88)51(26-40-30-72-47-15-11-42(68)28-45(40)47)76-57(85)32-74-60(87)49(8-2-3-21-70)75-56(84)19-23-94-33-38-6-4-7-39(24-38)34-95-35-54(59(71)86)80-66(67)93/h4,6-7,9-16,24,28-31,49-55,58,72-73,83H,2-3,5,8,17-23,25-27,32-36,70H2,1H3,(H2,71,86)(H,74,87)(H,75,84)(H,76,85)(H,77,89)(H,78,88)(H,79,90)(H,80,93)/t49-,50-,51-,52-,53-,54-,55+,58-,67-/m0/s1
InChIKeyNVSJEUHVXKYKFJ-MBXVORKWSA-N
XLogP3.32
TPSA365.24 Ų
H-Bond Donors12
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001376.65
LogP ≤ 53.32
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (1S,4S,10S,13R,28S,34S,37S,40S,43S)-28-(4-aminobutyl)-34,37-bis[(5-fluoro-1H-indol-3-yl)methyl]-4-[(4-hydroxyphenyl)methyl]-10-methyl-2,5,11,26,29,32,35,38,47-nonaoxo-15,23,44-trithia-3,6,12,27,30,33,36,39,46-nonazapentacyclo[38.5.2.117,21.06,10.043,46]octatetraconta-17,19,21(48)-triene-13-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,10S,13R,28S,34S,37S,40S,43S)-28-(4-aminobutyl)-34,37-bis[(5-fluoro-1H-indol-3-yl)methyl]-4-[(4-hydroxyphenyl)methyl]-10-methyl-2,5,11,26,29,32,35,38,47-nonaoxo-15,23,44-trithia-3,6,12,27,30,33,36,39,46-nonazapentacyclo[38.5.2.117,21.06,10.043,46]octatetraconta-17,19,21(48)-triene-13-carboxamide?
The IUPAC name of (1S,4S,10S,13R,28S,34S,37S,40S,43S)-28-(4-aminobutyl)-34,37-bis[(5-fluoro-1H-indol-3-yl)methyl]-4-[(4-hydroxyphenyl)methyl]-10-methyl-2,5,11,26,29,32,35,38,47-nonaoxo-15,23,44-trithia-3,6,12,27,30,33,36,39,46-nonazapentacyclo[38.5.2.117,21.06,10.043,46]octatetraconta-17,19,21(48)-triene-13-carboxamide (CID 159899066) is (1S,4S,10S,13R,28S,34S,37S,40S,43S)-28-(4-aminobutyl)-34,37-bis[(5-fluoro-1H-indol-3-yl)methyl]-4-[(4-hydroxyphenyl)methyl]-10-methyl-2,5,11,26,29,32,35,38,47-nonaoxo-15,23,44-trithia-3,6,12,27,30,33,36,39,46-nonazapentacyclo[38.5.2.117,21.06,10.043,46]octatetraconta-17,19,21(48)-triene-13-carboxamide.
What is the SMILES notation for (1S,4S,10S,13R,28S,34S,37S,40S,43S)-28-(4-aminobutyl)-34,37-bis[(5-fluoro-1H-indol-3-yl)methyl]-4-[(4-hydroxyphenyl)methyl]-10-methyl-2,5,11,26,29,32,35,38,47-nonaoxo-15,23,44-trithia-3,6,12,27,30,33,36,39,46-nonazapentacyclo[38.5.2.117,21.06,10.043,46]octatetraconta-17,19,21(48)-triene-13-carboxamide?
The canonical SMILES for (1S,4S,10S,13R,28S,34S,37S,40S,43S)-28-(4-aminobutyl)-34,37-bis[(5-fluoro-1H-indol-3-yl)methyl]-4-[(4-hydroxyphenyl)methyl]-10-methyl-2,5,11,26,29,32,35,38,47-nonaoxo-15,23,44-trithia-3,6,12,27,30,33,36,39,46-nonazapentacyclo[38.5.2.117,21.06,10.043,46]octatetraconta-17,19,21(48)-triene-13-carboxamide is C[C@@]12CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H]1CS[C@H]3CC[C@H](NC(=O)[C@H](Cc4c[nH]c5ccc(F)cc45)NC(=O)[C@H](Cc4c[nH]c5ccc(F)cc45)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CCSCc4cccc(c4)CSC[C@@H](C(N)=O)NC2=O)C(=O)N31.
What is the InChIKey of (1S,4S,10S,13R,28S,34S,37S,40S,43S)-28-(4-aminobutyl)-34,37-bis[(5-fluoro-1H-indol-3-yl)methyl]-4-[(4-hydroxyphenyl)methyl]-10-methyl-2,5,11,26,29,32,35,38,47-nonaoxo-15,23,44-trithia-3,6,12,27,30,33,36,39,46-nonazapentacyclo[38.5.2.117,21.06,10.043,46]octatetraconta-17,19,21(48)-triene-13-carboxamide?
The InChIKey is NVSJEUHVXKYKFJ-MBXVORKWSA-N. The full InChI is InChI=1S/C67H79F2N13O11S3/c1-67-20-5-22-81(67)64(91)53(25-37-9-13-44(83)14-10-37)79-63(90)55-36-96-58-18-17-50(65(92)82(55)58)77-62(89)52(27-41-31-73-48-16-12-43(69)29-46(41)48)78-61(88)51(26-40-30-72-47-15-11-42(68)28-45(40)47)76-57(85)32-74-60(87)49(8-2-3-21-70)75-56(84)19-23-94-33-38-6-4-7-39(24-38)34-95-35-54(59(71)86)80-66(67)93/h4,6-7,9-16,24,28-31,49-55,58,72-73,83H,2-3,5,8,17-23,25-27,32-36,70H2,1H3,(H2,71,86)(H,74,87)(H,75,84)(H,76,85)(H,77,89)(H,78,88)(H,79,90)(H,80,93)/t49-,50-,51-,52-,53-,54-,55+,58-,67-/m0/s1.
What are the key properties of (1S,4S,10S,13R,28S,34S,37S,40S,43S)-28-(4-aminobutyl)-34,37-bis[(5-fluoro-1H-indol-3-yl)methyl]-4-[(4-hydroxyphenyl)methyl]-10-methyl-2,5,11,26,29,32,35,38,47-nonaoxo-15,23,44-trithia-3,6,12,27,30,33,36,39,46-nonazapentacyclo[38.5.2.117,21.06,10.043,46]octatetraconta-17,19,21(48)-triene-13-carboxamide?
(1S,4S,10S,13R,28S,34S,37S,40S,43S)-28-(4-aminobutyl)-34,37-bis[(5-fluoro-1H-indol-3-yl)methyl]-4-[(4-hydroxyphenyl)methyl]-10-methyl-2,5,11,26,29,32,35,38,47-nonaoxo-15,23,44-trithia-3,6,12,27,30,33,36,39,46-nonazapentacyclo[38.5.2.117,21.06,10.043,46]octatetraconta-17,19,21(48)-triene-13-carboxamide has a molecular weight of 1376.65 g/mol, XLogP of 3.32, 11 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,10S,13R,28S,34S,37S,40S,43S)-28-(4-aminobutyl)-34,37-bis[(5-fluoro-1H-indol-3-yl)methyl]-4-[(4-hydroxyphenyl)methyl]-10-methyl-2,5,11,26,29,32,35,38,47-nonaoxo-15,23,44-trithia-3,6,12,27,30,33,36,39,46-nonazapentacyclo[38.5.2.117,21.06,10.043,46]octatetraconta-17,19,21(48)-triene-13-carboxamide is sourced from PubChem (CID 159899066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).