(2S)-N-[4-[[[2-[(3S,6R,24S)-21-[(2R)-2,3-dihydroxypropyl]-22-methyl-6-[(3-methyl-1H-indol-2-yl)sulfanylmethyl]-2,5,8,11,14,17,20,23-octaoxo-12-propyl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetyl]amino]methyl]phenyl]-2-[[2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]acetyl]amino]propanamide

C57H76N14O16S2 — CID 166867748

IUPAC(2S)-N-[4-[[[2-[(3S,6R,24S)-21-[(2R)-2,3-dihydroxypropyl]-22-methyl-6-[(3-methyl-1H-indol-2-yl)sulfanylmethyl]-2,5,8,11,14,17,20,23-octaoxo-12-propyl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetyl]amino]methyl]phenyl]-2-[[2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]acetyl]amino]propanamide
SMILESCCCC1NC(=O)CNC(=O)CNC(=O)C(C[C@@H](O)CO)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)NCc2ccc(NC(=O)[C@H](C)NC(=O)CNC(=O)CCN3C(=O)CC(S)C3=O)cc2)NC(=O)[C@H](CSc2[nH]c3ccccc3c2C)NC(=O)CNC1=O
InChIInChI=1S/C57H76N14O16S2/c1-5-9-37-51(82)61-27-48(79)66-39(29-89-54-30(2)35-10-6-7-11-36(35)68-54)52(83)67-38(55(85)70-18-8-12-40(70)56(86)69(4)41(20-34(73)28-72)53(84)62-24-45(76)60-26-47(78)65-37)21-44(75)58-23-32-13-15-33(16-14-32)64-50(81)31(3)63-46(77)25-59-43(74)17-19-71-49(80)22-42(88)57(71)87/h6-7,10-11,13-16,31,34,37-42,68,72-73,88H,5,8-9,12,17-29H2,1-4H3,(H,58,75)(H,59,74)(H,60,76)(H,61,82)(H,62,84)(H,63,77)(H,64,81)(H,65,78)(H,66,79)(H,67,83)/t31-,34+,37?,38-,39-,40-,41?,42?/m0/s1
InChIKeyOLHVXHVEZKGDJC-UJGNFPFKSA-N
MW1277.45 g/mol
LogP-3.54
Rot. Bonds20

About (2S)-N-[4-[[[2-[(3S,6R,24S)-21-[(2R)-2,3-dihydroxypropyl]-22-methyl-6-[(3-methyl-1H-indol-2-yl)sulfanylmethyl]-2,5,8,11,14,17,20,23-octaoxo-12-propyl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetyl]amino]methyl]phenyl]-2-[[2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]acetyl]amino]propanamide

(2S)-N-[4-[[[2-[(3S,6R,24S)-21-[(2R)-2,3-dihydroxypropyl]-22-methyl-6-[(3-methyl-1H-indol-2-yl)sulfanylmethyl]-2,5,8,11,14,17,20,23-octaoxo-12-propyl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetyl]amino]methyl]phenyl]-2-[[2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]acetyl]amino]propanamide (PubChem CID 166867748) has the molecular formula C57H76N14O16S2 and a molecular weight of 1277.45 g/mol. Its IUPAC name is (2S)-N-[4-[[[2-[(3S,6R,24S)-21-[(2R)-2,3-dihydroxypropyl]-22-methyl-6-[(3-methyl-1H-indol-2-yl)sulfanylmethyl]-2,5,8,11,14,17,20,23-octaoxo-12-propyl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetyl]amino]methyl]phenyl]-2-[[2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]acetyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[4-[[[2-[(3S,6R,24S)-21-[(2R)-2,3-dihydroxypropyl]-22-methyl-6-[(3-methyl-1H-indol-2-yl)sulfanylmethyl]-2,5,8,11,14,17,20,23-octaoxo-12-propyl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetyl]amino]methyl]phenyl]-2-[[2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]acetyl]amino]propanamide
PubChem CID166867748
Molecular FormulaC57H76N14O16S2
Molecular Weight1277.45 g/mol
Exact Mass1276.50
IUPAC Name(2S)-N-[4-[[[2-[(3S,6R,24S)-21-[(2R)-2,3-dihydroxypropyl]-22-methyl-6-[(3-methyl-1H-indol-2-yl)sulfanylmethyl]-2,5,8,11,14,17,20,23-octaoxo-12-propyl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetyl]amino]methyl]phenyl]-2-[[2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]acetyl]amino]propanamide
SMILESCCCC1NC(=O)CNC(=O)CNC(=O)C(C[C@@H](O)CO)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)NCc2ccc(NC(=O)[C@H](C)NC(=O)CNC(=O)CCN3C(=O)CC(S)C3=O)cc2)NC(=O)[C@H](CSc2[nH]c3ccccc3c2C)NC(=O)CNC1=O
InChIInChI=1S/C57H76N14O16S2/c1-5-9-37-51(82)61-27-48(79)66-39(29-89-54-30(2)35-10-6-7-11-36(35)68-54)52(83)67-38(55(85)70-18-8-12-40(70)56(86)69(4)41(20-34(73)28-72)53(84)62-24-45(76)60-26-47(78)65-37)21-44(75)58-23-32-13-15-33(16-14-32)64-50(81)31(3)63-46(77)25-59-43(74)17-19-71-49(80)22-42(88)57(71)87/h6-7,10-11,13-16,31,34,37-42,68,72-73,88H,5,8-9,12,17-29H2,1-4H3,(H,58,75)(H,59,74)(H,60,76)(H,61,82)(H,62,84)(H,63,77)(H,64,81)(H,65,78)(H,66,79)(H,67,83)/t31-,34+,37?,38-,39-,40-,41?,42?/m0/s1
InChIKeyOLHVXHVEZKGDJC-UJGNFPFKSA-N
XLogP-3.54
TPSA425.25 Ų
H-Bond Donors14
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001277.45
LogP ≤ 5-3.54
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2S)-N-[4-[[[2-[(3S,6R,24S)-21-[(2R)-2,3-dihydroxypropyl]-22-methyl-6-[(3-methyl-1H-indol-2-yl)sulfanylmethyl]-2,5,8,11,14,17,20,23-octaoxo-12-propyl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetyl]amino]methyl]phenyl]-2-[[2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]acetyl]amino]propanamide with MolForge

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Related Compounds

N-[4-[[[2-[(6R,26R)-12-butan-2-yl-21-[(2R)-3,4-dihydroxybutan-2-yl]-26-hydroxy-6-[(3-methyl-1H-indol-2-yl)sulfanylmethyl]-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetyl]amino]methyl]phenyl]-2-(methylamino)propanamide;propane;2-(propan-2-ylamino)acetaldehyde
CID 171545614
(2S)-N-[(2S)-1-[4-[[[2-[34-butan-2-yl-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetyl]amino]methyl]anilino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]-3-methylbutanamide
CID 155090734
(2S,3S)-2-[[2-[[(2R)-2-[[(2S,4R)-4,5-dihydroxy-2-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]pentanoyl]amino]-3-(2-methylsulfanyl-1H-indol-3-yl)propanoyl]amino]acetyl]amino]-N-[2-[[2-[[(2S)-4-[[4-[[(2S)-2-[[2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]acetyl]amino]propanoyl]amino]phenyl]methylamino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-3-methylpentanamide
CID 166787969
(2S)-N-[4-[[[2-[(1R,4S,10S,12S,15S,33S)-33-[(2S)-butan-2-yl]-12-[(2R,3R)-3,4-dihydroxybutan-2-yl]-2,5,13,29,32,35,38-heptaoxo-26-thia-3,6,11,14,24,28,31,34,37-nonazapentacyclo[13.12.11.06,10.017,25.018,23]octatriaconta-17(25),18,20,22-tetraen-4-yl]acetyl]amino]methyl]phenyl]-2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]propanamide
CID 156577241
N-[(2S)-1-[4-[[[2-[(1R,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetyl]amino]methyl]anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]butanamide
CID 167216124
N-[4-[[[2-[(6R,26R)-12-butan-2-yl-21-[(2R)-3,4-dihydroxybutan-2-yl]-26-hydroxy-6-[(6-hydroxy-3-methyl-1H-indol-2-yl)sulfanylmethyl]-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetyl]amino]methyl]phenyl]-2-(methylamino)propanamide;ethane;2-(methylamino)acetaldehyde;propane
CID 169229740
N-[4-[[[2-[(6R,26R)-12-butan-2-yl-21-[(2R)-3,4-dihydroxybutan-2-yl]-26-hydroxy-6-[(3-methyl-1H-indol-2-yl)sulfinylmethyl]-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetyl]amino]methyl]phenyl]-2-[[2-(ethylamino)acetyl]amino]propanamide
CID 169229748
N-[(2S)-1-[4-[[[2-[(4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetyl]amino]methyl]anilino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanamide
CID 138631915
N-[(2S)-1-[4-[[[2-[(4S,10S,13S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetyl]amino]methyl]anilino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanamide
CID 130459706
(2S)-N-[(2S)-1-[4-[[[2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetyl]amino]methyl]anilino]-1-oxopropan-2-yl]-3-methyl-2-(methylamino)butanamide
CID 170516913
(2S)-N-[(2S)-1-[4-[[[2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetyl]amino]methyl]anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]butanamide
CID 170368084
(2R)-N-[4-[[[2-[(1S,4S,8R,10S,13S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-6,15,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetyl]amino]methyl]phenyl]-2,6-dimethyl-5-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-oxoheptanamide
CID 152874467

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[[[2-[(3S,6R,24S)-21-[(2R)-2,3-dihydroxypropyl]-22-methyl-6-[(3-methyl-1H-indol-2-yl)sulfanylmethyl]-2,5,8,11,14,17,20,23-octaoxo-12-propyl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetyl]amino]methyl]phenyl]-2-[[2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]acetyl]amino]propanamide?
The IUPAC name of (2S)-N-[4-[[[2-[(3S,6R,24S)-21-[(2R)-2,3-dihydroxypropyl]-22-methyl-6-[(3-methyl-1H-indol-2-yl)sulfanylmethyl]-2,5,8,11,14,17,20,23-octaoxo-12-propyl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetyl]amino]methyl]phenyl]-2-[[2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]acetyl]amino]propanamide (CID 166867748) is (2S)-N-[4-[[[2-[(3S,6R,24S)-21-[(2R)-2,3-dihydroxypropyl]-22-methyl-6-[(3-methyl-1H-indol-2-yl)sulfanylmethyl]-2,5,8,11,14,17,20,23-octaoxo-12-propyl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetyl]amino]methyl]phenyl]-2-[[2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]acetyl]amino]propanamide.
What is the SMILES notation for (2S)-N-[4-[[[2-[(3S,6R,24S)-21-[(2R)-2,3-dihydroxypropyl]-22-methyl-6-[(3-methyl-1H-indol-2-yl)sulfanylmethyl]-2,5,8,11,14,17,20,23-octaoxo-12-propyl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetyl]amino]methyl]phenyl]-2-[[2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]acetyl]amino]propanamide?
The canonical SMILES for (2S)-N-[4-[[[2-[(3S,6R,24S)-21-[(2R)-2,3-dihydroxypropyl]-22-methyl-6-[(3-methyl-1H-indol-2-yl)sulfanylmethyl]-2,5,8,11,14,17,20,23-octaoxo-12-propyl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetyl]amino]methyl]phenyl]-2-[[2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]acetyl]amino]propanamide is CCCC1NC(=O)CNC(=O)CNC(=O)C(C[C@@H](O)CO)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)NCc2ccc(NC(=O)[C@H](C)NC(=O)CNC(=O)CCN3C(=O)CC(S)C3=O)cc2)NC(=O)[C@H](CSc2[nH]c3ccccc3c2C)NC(=O)CNC1=O.
What is the InChIKey of (2S)-N-[4-[[[2-[(3S,6R,24S)-21-[(2R)-2,3-dihydroxypropyl]-22-methyl-6-[(3-methyl-1H-indol-2-yl)sulfanylmethyl]-2,5,8,11,14,17,20,23-octaoxo-12-propyl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetyl]amino]methyl]phenyl]-2-[[2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]acetyl]amino]propanamide?
The InChIKey is OLHVXHVEZKGDJC-UJGNFPFKSA-N. The full InChI is InChI=1S/C57H76N14O16S2/c1-5-9-37-51(82)61-27-48(79)66-39(29-89-54-30(2)35-10-6-7-11-36(35)68-54)52(83)67-38(55(85)70-18-8-12-40(70)56(86)69(4)41(20-34(73)28-72)53(84)62-24-45(76)60-26-47(78)65-37)21-44(75)58-23-32-13-15-33(16-14-32)64-50(81)31(3)63-46(77)25-59-43(74)17-19-71-49(80)22-42(88)57(71)87/h6-7,10-11,13-16,31,34,37-42,68,72-73,88H,5,8-9,12,17-29H2,1-4H3,(H,58,75)(H,59,74)(H,60,76)(H,61,82)(H,62,84)(H,63,77)(H,64,81)(H,65,78)(H,66,79)(H,67,83)/t31-,34+,37?,38-,39-,40-,41?,42?/m0/s1.
What are the key properties of (2S)-N-[4-[[[2-[(3S,6R,24S)-21-[(2R)-2,3-dihydroxypropyl]-22-methyl-6-[(3-methyl-1H-indol-2-yl)sulfanylmethyl]-2,5,8,11,14,17,20,23-octaoxo-12-propyl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetyl]amino]methyl]phenyl]-2-[[2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]acetyl]amino]propanamide?
(2S)-N-[4-[[[2-[(3S,6R,24S)-21-[(2R)-2,3-dihydroxypropyl]-22-methyl-6-[(3-methyl-1H-indol-2-yl)sulfanylmethyl]-2,5,8,11,14,17,20,23-octaoxo-12-propyl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetyl]amino]methyl]phenyl]-2-[[2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]acetyl]amino]propanamide has a molecular weight of 1277.45 g/mol, XLogP of -3.54, 20 rotatable bonds, 14 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[[[2-[(3S,6R,24S)-21-[(2R)-2,3-dihydroxypropyl]-22-methyl-6-[(3-methyl-1H-indol-2-yl)sulfanylmethyl]-2,5,8,11,14,17,20,23-octaoxo-12-propyl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetyl]amino]methyl]phenyl]-2-[[2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]acetyl]amino]propanamide is sourced from PubChem (CID 166867748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).