(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-[4-(4-fluorophenyl)piperazine-1-carbonyl]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

C90H120FN19O26 — CID 73356161

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-[4-(4-fluorophenyl)piperazine-1-carbonyl]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-[4-(4-fluorophenyl)piperazine-1-carbonyl]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 73356161) has the molecular formula C90H120FN19O26 and a molecular weight of 1903.05 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-[4-(4-fluorophenyl)piperazine-1-carbonyl]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-[4-(4-fluorophenyl)piperazine-1-carbonyl]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: 73356161
• Molecular Formula: C90H120FN19O26
• Molecular Weight: 1903.05 g/mol
• Exact Mass: 1901.86
• 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-[4-(4-fluorophenyl)piperazine-1-carbonyl]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
• SMILES: 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(=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
• InChI: InChI=1S/C90H120FN19O26/c1-5-6-7-8-9-10-11-22-71(115)100-63(39-54-45-95-60-20-15-13-17-57(54)60)84(129)104-64(41-70(93)114)85(130)102-62(31-37-111)82(127)108-78-51(4)136-90(135)67(40-69(113)58-18-12-14-19-59(58)92)106-88(133)77(49(2)38-74(118)119)107-86(131)68(48-112)101-73(117)46-96-80(125)65(42-75(120)121)103-79(124)50(3)98-83(128)66(43-76(122)123)105-81(126)61(99-72(116)47-97-87(78)132)21-16-32-94-44-52-23-25-53(26-24-52)89(134)110-35-33-109(34-36-110)56-29-27-55(91)28-30-56/h12-15,17-20,23-30,45,49-51,61-68,77-78,94-95,111-112H,5-11,16,21-22,31-44,46-48,92H2,1-4H3,(H2,93,114)(H,96,125)(H,97,132)(H,98,128)(H,99,116)(H,100,115)(H,101,117)(H,102,130)(H,103,124)(H,104,129)(H,105,126)(H,106,133)(H,107,131)(H,108,127)(H,118,119)(H,120,121)(H,122,123)/t49-,50-,51-,61+,62+,63+,64+,65+,66+,67+,68-,77+,78+/m1/s1
• InChIKey: OVCDFPJJUUMJHR-ZFKCWVOXSA-N
• XLogP: -2.78
• TPSA: 694.51 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 26
• Rotatable Bonds: 40
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1903.05
LogP ≤ 5	-2.78
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

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-[4-(4-fluorophenyl)piperazine-1-carbonyl]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-[4-(4-fluorophenyl)piperazine-1-carbonyl]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 73356161) 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-[4-(4-fluorophenyl)piperazine-1-carbonyl]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-[4-(4-fluorophenyl)piperazine-1-carbonyl]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-[4-(4-fluorophenyl)piperazine-1-carbonyl]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(=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-[4-(4-fluorophenyl)piperazine-1-carbonyl]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 OVCDFPJJUUMJHR-ZFKCWVOXSA-N. The full InChI is InChI=1S/C90H120FN19O26/c1-5-6-7-8-9-10-11-22-71(115)100-63(39-54-45-95-60-20-15-13-17-57(54)60)84(129)104-64(41-70(93)114)85(130)102-62(31-37-111)82(127)108-78-51(4)136-90(135)67(40-69(113)58-18-12-14-19-59(58)92)106-88(133)77(49(2)38-74(118)119)107-86(131)68(48-112)101-73(117)46-96-80(125)65(42-75(120)121)103-79(124)50(3)98-83(128)66(43-76(122)123)105-81(126)61(99-72(116)47-97-87(78)132)21-16-32-94-44-52-23-25-53(26-24-52)89(134)110-35-33-109(34-36-110)56-29-27-55(91)28-30-56/h12-15,17-20,23-30,45,49-51,61-68,77-78,94-95,111-112H,5-11,16,21-22,31-44,46-48,92H2,1-4H3,(H2,93,114)(H,96,125)(H,97,132)(H,98,128)(H,99,116)(H,100,115)(H,101,117)(H,102,130)(H,103,124)(H,104,129)(H,105,126)(H,106,133)(H,107,131)(H,108,127)(H,118,119)(H,120,121)(H,122,123)/t49-,50-,51-,61+,62+,63+,64+,65+,66+,67+,68-,77+,78+/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-[4-(4-fluorophenyl)piperazine-1-carbonyl]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-[4-(4-fluorophenyl)piperazine-1-carbonyl]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 1903.05 g/mol, XLogP of -2.78, 40 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-[4-(4-fluorophenyl)piperazine-1-carbonyl]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 73356161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).