(3R)-3-[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-30-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxybutanoyl]amino]-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-24-[3-[[4-[(E)-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methylamino]propyl]-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]butanoic acid

C92H122FN19O26 — CID 73354600

IUPAC(3R)-3-[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-30-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxybutanoyl]amino]-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-24-[3-[[4-[(E)-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methylamino]propyl]-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]butanoic acid
SMILESCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCO)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNCc2ccc(/C=C/C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C
InChIInChI=1S/C92H122FN19O26/c1-5-6-7-8-9-10-11-22-73(117)102-65(41-56-47-97-62-20-15-13-17-59(56)62)87(132)106-66(43-72(95)116)88(133)104-64(33-39-113)85(130)110-81-53(4)138-92(137)69(42-71(115)60-18-12-14-19-61(60)94)108-91(136)80(51(2)40-77(121)122)109-89(134)70(50-114)103-75(119)48-98-83(128)67(44-78(123)124)105-82(127)52(3)100-86(131)68(45-79(125)126)107-84(129)63(101-74(118)49-99-90(81)135)21-16-34-96-46-55-25-23-54(24-26-55)27-32-76(120)112-37-35-111(36-38-112)58-30-28-57(93)29-31-58/h12-15,17-20,23-32,47,51-53,63-70,80-81,96-97,113-114H,5-11,16,21-22,33-46,48-50,94H2,1-4H3,(H2,95,116)(H,98,128)(H,99,135)(H,100,131)(H,101,118)(H,102,117)(H,103,119)(H,104,133)(H,105,127)(H,106,132)(H,107,129)(H,108,136)(H,109,134)(H,110,130)(H,121,122)(H,123,124)(H,125,126)/b32-27+/t51-,52-,53-,63+,64+,65+,66+,67+,68+,69+,70-,80+,81+/m1/s1
InChIKeyNGZLELRCAYWXEL-JHTNMIQOSA-N
MW1929.09 g/mol
LogP-2.38
Rot. Bonds41

About (3R)-3-[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-30-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxybutanoyl]amino]-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-24-[3-[[4-[(E)-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methylamino]propyl]-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]butanoic acid

(3R)-3-[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-30-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxybutanoyl]amino]-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-24-[3-[[4-[(E)-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methylamino]propyl]-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]butanoic acid (PubChem CID 73354600) has the molecular formula C92H122FN19O26 and a molecular weight of 1929.09 g/mol. Its IUPAC name is (3R)-3-[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-30-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxybutanoyl]amino]-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-24-[3-[[4-[(E)-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methylamino]propyl]-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]butanoic acid.

Molecular Properties

Compound Name(3R)-3-[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-30-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxybutanoyl]amino]-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-24-[3-[[4-[(E)-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methylamino]propyl]-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]butanoic acid
PubChem CID73354600
Molecular FormulaC92H122FN19O26
Molecular Weight1929.09 g/mol
Exact Mass1927.88
IUPAC Name(3R)-3-[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-30-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxybutanoyl]amino]-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-24-[3-[[4-[(E)-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methylamino]propyl]-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]butanoic acid
SMILESCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCO)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNCc2ccc(/C=C/C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C
InChIInChI=1S/C92H122FN19O26/c1-5-6-7-8-9-10-11-22-73(117)102-65(41-56-47-97-62-20-15-13-17-59(56)62)87(132)106-66(43-72(95)116)88(133)104-64(33-39-113)85(130)110-81-53(4)138-92(137)69(42-71(115)60-18-12-14-19-61(60)94)108-91(136)80(51(2)40-77(121)122)109-89(134)70(50-114)103-75(119)48-98-83(128)67(44-78(123)124)105-82(127)52(3)100-86(131)68(45-79(125)126)107-84(129)63(101-74(118)49-99-90(81)135)21-16-34-96-46-55-25-23-54(24-26-55)27-32-76(120)112-37-35-111(36-38-112)58-30-28-57(93)29-31-58/h12-15,17-20,23-32,47,51-53,63-70,80-81,96-97,113-114H,5-11,16,21-22,33-46,48-50,94H2,1-4H3,(H2,95,116)(H,98,128)(H,99,135)(H,100,131)(H,101,118)(H,102,117)(H,103,119)(H,104,133)(H,105,127)(H,106,132)(H,107,129)(H,108,136)(H,109,134)(H,110,130)(H,121,122)(H,123,124)(H,125,126)/b32-27+/t51-,52-,53-,63+,64+,65+,66+,67+,68+,69+,70-,80+,81+/m1/s1
InChIKeyNGZLELRCAYWXEL-JHTNMIQOSA-N
XLogP-2.38
TPSA694.51 Ų
H-Bond Donors22
H-Bond Acceptors26
Rotatable Bonds41
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001929.09
LogP ≤ 5-2.38
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3R)-3-[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-30-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxybutanoyl]amino]-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-24-[3-[[4-[(E)-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methylamino]propyl]-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-30-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxybutanoyl]amino]-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-24-[3-[[4-[(E)-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methylamino]propyl]-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]butanoic acid?
The IUPAC name of (3R)-3-[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-30-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxybutanoyl]amino]-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-24-[3-[[4-[(E)-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methylamino]propyl]-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]butanoic acid (CID 73354600) is (3R)-3-[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-30-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxybutanoyl]amino]-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-24-[3-[[4-[(E)-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methylamino]propyl]-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]butanoic acid.
What is the SMILES notation for (3R)-3-[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-30-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxybutanoyl]amino]-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-24-[3-[[4-[(E)-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methylamino]propyl]-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]butanoic acid?
The canonical SMILES for (3R)-3-[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-30-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxybutanoyl]amino]-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-24-[3-[[4-[(E)-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methylamino]propyl]-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]butanoic acid is CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCO)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNCc2ccc(/C=C/C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C.
What is the InChIKey of (3R)-3-[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-30-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxybutanoyl]amino]-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-24-[3-[[4-[(E)-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methylamino]propyl]-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]butanoic acid?
The InChIKey is NGZLELRCAYWXEL-JHTNMIQOSA-N. The full InChI is InChI=1S/C92H122FN19O26/c1-5-6-7-8-9-10-11-22-73(117)102-65(41-56-47-97-62-20-15-13-17-59(56)62)87(132)106-66(43-72(95)116)88(133)104-64(33-39-113)85(130)110-81-53(4)138-92(137)69(42-71(115)60-18-12-14-19-61(60)94)108-91(136)80(51(2)40-77(121)122)109-89(134)70(50-114)103-75(119)48-98-83(128)67(44-78(123)124)105-82(127)52(3)100-86(131)68(45-79(125)126)107-84(129)63(101-74(118)49-99-90(81)135)21-16-34-96-46-55-25-23-54(24-26-55)27-32-76(120)112-37-35-111(36-38-112)58-30-28-57(93)29-31-58/h12-15,17-20,23-32,47,51-53,63-70,80-81,96-97,113-114H,5-11,16,21-22,33-46,48-50,94H2,1-4H3,(H2,95,116)(H,98,128)(H,99,135)(H,100,131)(H,101,118)(H,102,117)(H,103,119)(H,104,133)(H,105,127)(H,106,132)(H,107,129)(H,108,136)(H,109,134)(H,110,130)(H,121,122)(H,123,124)(H,125,126)/b32-27+/t51-,52-,53-,63+,64+,65+,66+,67+,68+,69+,70-,80+,81+/m1/s1.
What are the key properties of (3R)-3-[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-30-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxybutanoyl]amino]-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-24-[3-[[4-[(E)-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methylamino]propyl]-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]butanoic acid?
(3R)-3-[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-30-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxybutanoyl]amino]-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-24-[3-[[4-[(E)-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methylamino]propyl]-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]butanoic acid has a molecular weight of 1929.09 g/mol, XLogP of -2.38, 41 rotatable bonds, 22 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-30-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxybutanoyl]amino]-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-24-[3-[[4-[(E)-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methylamino]propyl]-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]butanoic acid is sourced from PubChem (CID 73354600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).