(3S)-3-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-24-[3-[[2-amino-3-(5-methoxy-1H-indol-3-yl)propanoyl]amino]propyl]-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-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-30-yl]amino]-4-oxobutanoic acid

C84H113N19O28 — CID 73348516

IUPAC(3S)-3-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-24-[3-[[2-amino-3-(5-methoxy-1H-indol-3-yl)propanoyl]amino]propyl]-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-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-30-yl]amino]-4-oxobutanoic acid
SMILESCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNC(=O)C(N)Cc2c[nH]c3ccc(OC)cc23)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/C84H113N19O28/c1-6-7-8-9-10-11-12-23-64(107)95-55(29-45-37-89-52-21-16-14-18-47(45)52)78(123)98-56(32-63(87)106)79(124)100-59(35-70(116)117)80(125)103-72-43(4)131-84(129)60(31-62(105)48-19-13-15-20-50(48)85)101-83(128)71(41(2)27-67(110)111)102-81(126)61(40-104)96-66(109)38-91-75(120)57(33-68(112)113)97-73(118)42(3)93-77(122)58(34-69(114)115)99-76(121)54(94-65(108)39-92-82(72)127)22-17-26-88-74(119)51(86)28-44-36-90-53-25-24-46(130-5)30-49(44)53/h13-16,18-21,24-25,30,36-37,41-43,51,54-61,71-72,89-90,104H,6-12,17,22-23,26-29,31-35,38-40,85-86H2,1-5H3,(H2,87,106)(H,88,119)(H,91,120)(H,92,127)(H,93,122)(H,94,108)(H,95,107)(H,96,109)(H,97,118)(H,98,123)(H,99,121)(H,100,124)(H,101,128)(H,102,126)(H,103,125)(H,110,111)(H,112,113)(H,114,115)(H,116,117)/t41-,42-,43-,51?,54+,55+,56+,57+,58+,59+,60+,61-,71+,72+/m1/s1
InChIKeyQCDUDCMGMXMBNY-BLRBWOHLSA-N
MW1836.93 g/mol
LogP-4.40
Rot. Bonds40

About (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-24-[3-[[2-amino-3-(5-methoxy-1H-indol-3-yl)propanoyl]amino]propyl]-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-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-30-yl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-24-[3-[[2-amino-3-(5-methoxy-1H-indol-3-yl)propanoyl]amino]propyl]-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-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-30-yl]amino]-4-oxobutanoic acid (PubChem CID 73348516) has the molecular formula C84H113N19O28 and a molecular weight of 1836.93 g/mol. Its IUPAC name is (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-24-[3-[[2-amino-3-(5-methoxy-1H-indol-3-yl)propanoyl]amino]propyl]-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-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-30-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-24-[3-[[2-amino-3-(5-methoxy-1H-indol-3-yl)propanoyl]amino]propyl]-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-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-30-yl]amino]-4-oxobutanoic acid
PubChem CID73348516
Molecular FormulaC84H113N19O28
Molecular Weight1836.93 g/mol
Exact Mass1835.80
IUPAC Name(3S)-3-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-24-[3-[[2-amino-3-(5-methoxy-1H-indol-3-yl)propanoyl]amino]propyl]-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-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-30-yl]amino]-4-oxobutanoic acid
SMILESCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNC(=O)C(N)Cc2c[nH]c3ccc(OC)cc23)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/C84H113N19O28/c1-6-7-8-9-10-11-12-23-64(107)95-55(29-45-37-89-52-21-16-14-18-47(45)52)78(123)98-56(32-63(87)106)79(124)100-59(35-70(116)117)80(125)103-72-43(4)131-84(129)60(31-62(105)48-19-13-15-20-50(48)85)101-83(128)71(41(2)27-67(110)111)102-81(126)61(40-104)96-66(109)38-91-75(120)57(33-68(112)113)97-73(118)42(3)93-77(122)58(34-69(114)115)99-76(121)54(94-65(108)39-92-82(72)127)22-17-26-88-74(119)51(86)28-44-36-90-53-25-24-46(130-5)30-49(44)53/h13-16,18-21,24-25,30,36-37,41-43,51,54-61,71-72,89-90,104H,6-12,17,22-23,26-29,31-35,38-40,85-86H2,1-5H3,(H2,87,106)(H,88,119)(H,91,120)(H,92,127)(H,93,122)(H,94,108)(H,95,107)(H,96,109)(H,97,118)(H,98,123)(H,99,121)(H,100,124)(H,101,128)(H,102,126)(H,103,125)(H,110,111)(H,112,113)(H,114,115)(H,116,117)/t41-,42-,43-,51?,54+,55+,56+,57+,58+,59+,60+,61-,71+,72+/m1/s1
InChIKeyQCDUDCMGMXMBNY-BLRBWOHLSA-N
XLogP-4.40
TPSA756.14 Ų
H-Bond Donors24
H-Bond Acceptors26
Rotatable Bonds40
Heavy Atoms131
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001836.93
LogP ≤ 5-4.40
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-24-[3-[[2-amino-3-(5-methoxy-1H-indol-3-yl)propanoyl]amino]propyl]-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-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-30-yl]amino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-24-[3-[[2-amino-3-(5-methoxy-1H-indol-3-yl)propanoyl]amino]propyl]-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-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-30-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-24-[3-[[2-amino-3-(5-methoxy-1H-indol-3-yl)propanoyl]amino]propyl]-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-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-30-yl]amino]-4-oxobutanoic acid (CID 73348516) is (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-24-[3-[[2-amino-3-(5-methoxy-1H-indol-3-yl)propanoyl]amino]propyl]-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-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-30-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-24-[3-[[2-amino-3-(5-methoxy-1H-indol-3-yl)propanoyl]amino]propyl]-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-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-30-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-24-[3-[[2-amino-3-(5-methoxy-1H-indol-3-yl)propanoyl]amino]propyl]-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-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-30-yl]amino]-4-oxobutanoic acid is CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNC(=O)C(N)Cc2c[nH]c3ccc(OC)cc23)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 (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-24-[3-[[2-amino-3-(5-methoxy-1H-indol-3-yl)propanoyl]amino]propyl]-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-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-30-yl]amino]-4-oxobutanoic acid?
The InChIKey is QCDUDCMGMXMBNY-BLRBWOHLSA-N. The full InChI is InChI=1S/C84H113N19O28/c1-6-7-8-9-10-11-12-23-64(107)95-55(29-45-37-89-52-21-16-14-18-47(45)52)78(123)98-56(32-63(87)106)79(124)100-59(35-70(116)117)80(125)103-72-43(4)131-84(129)60(31-62(105)48-19-13-15-20-50(48)85)101-83(128)71(41(2)27-67(110)111)102-81(126)61(40-104)96-66(109)38-91-75(120)57(33-68(112)113)97-73(118)42(3)93-77(122)58(34-69(114)115)99-76(121)54(94-65(108)39-92-82(72)127)22-17-26-88-74(119)51(86)28-44-36-90-53-25-24-46(130-5)30-49(44)53/h13-16,18-21,24-25,30,36-37,41-43,51,54-61,71-72,89-90,104H,6-12,17,22-23,26-29,31-35,38-40,85-86H2,1-5H3,(H2,87,106)(H,88,119)(H,91,120)(H,92,127)(H,93,122)(H,94,108)(H,95,107)(H,96,109)(H,97,118)(H,98,123)(H,99,121)(H,100,124)(H,101,128)(H,102,126)(H,103,125)(H,110,111)(H,112,113)(H,114,115)(H,116,117)/t41-,42-,43-,51?,54+,55+,56+,57+,58+,59+,60+,61-,71+,72+/m1/s1.
What are the key properties of (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-24-[3-[[2-amino-3-(5-methoxy-1H-indol-3-yl)propanoyl]amino]propyl]-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-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-30-yl]amino]-4-oxobutanoic acid?
(3S)-3-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-24-[3-[[2-amino-3-(5-methoxy-1H-indol-3-yl)propanoyl]amino]propyl]-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-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-30-yl]amino]-4-oxobutanoic acid has a molecular weight of 1836.93 g/mol, XLogP of -4.40, 40 rotatable bonds, 24 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-24-[3-[[2-amino-3-(5-methoxy-1H-indol-3-yl)propanoyl]amino]propyl]-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-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-30-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 73348516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).