(3S)-3-[[(2R)-4-amino-2-[[(2S)-2-(decanoylamino)-3-[1-(3-methylbut-2-enyl)indol-3-yl]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-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

C77H109N17O26 — CID 123132235

About (3S)-3-[[(2R)-4-amino-2-[[(2S)-2-(decanoylamino)-3-[1-(3-methylbut-2-enyl)indol-3-yl]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-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-[[(2R)-4-amino-2-[[(2S)-2-(decanoylamino)-3-[1-(3-methylbut-2-enyl)indol-3-yl]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-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 123132235) has the molecular formula C77H109N17O26 and a molecular weight of 1688.81 g/mol. Its IUPAC name is (3S)-3-[[(2R)-4-amino-2-[[(2S)-2-(decanoylamino)-3-[1-(3-methylbut-2-enyl)indol-3-yl]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-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-[[(2R)-4-amino-2-[[(2S)-2-(decanoylamino)-3-[1-(3-methylbut-2-enyl)indol-3-yl]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-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: 123132235
• Molecular Formula: C77H109N17O26
• Molecular Weight: 1688.81 g/mol
• Exact Mass: 1687.77
• IUPAC Name: (3S)-3-[[(2R)-4-amino-2-[[(2S)-2-(decanoylamino)-3-[1-(3-methylbut-2-enyl)indol-3-yl]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-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
• SMILES: CCCCCCCCCC(=O)N[C@@H](Cc1cn(CC=C(C)C)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](CCCN)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/C77H109N17O26/c1-7-8-9-10-11-12-13-24-58(98)85-48(29-43-37-94(27-25-39(2)3)55-23-17-15-19-44(43)55)71(113)88-49(31-57(80)97)72(114)90-52(34-64(107)108)73(115)93-66-42(6)120-77(119)53(30-56(96)45-20-14-16-21-46(45)79)91-76(118)65(40(4)28-61(101)102)92-74(116)54(38-95)86-60(100)35-81-68(110)50(32-62(103)104)87-67(109)41(5)83-70(112)51(33-63(105)106)89-69(111)47(22-18-26-78)84-59(99)36-82-75(66)117/h14-17,19-21,23,25,37,40-42,47-54,65-66,95H,7-13,18,22,24,26-36,38,78-79H2,1-6H3,(H2,80,97)(H,81,110)(H,82,117)(H,83,112)(H,84,99)(H,85,98)(H,86,100)(H,87,109)(H,88,113)(H,89,111)(H,90,114)(H,91,118)(H,92,116)(H,93,115)(H,101,102)(H,103,104)(H,105,106)(H,107,108)/t40-,41-,42-,47+,48+,49-,50+,51+,52+,53+,54-,65+,66+/m1/s1
• InChIKey: GLGGNEYGZGEJEU-GGGVIRCWSA-N
• XLogP: -4.18
• TPSA: 691.16 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 25
• Rotatable Bonds: 37
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1688.81
LogP ≤ 5	-4.18
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2R)-4-amino-2-[[(2S)-2-(decanoylamino)-3-[1-(3-methylbut-2-enyl)indol-3-yl]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-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-[[(2R)-4-amino-2-[[(2S)-2-(decanoylamino)-3-[1-(3-methylbut-2-enyl)indol-3-yl]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-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 123132235) is (3S)-3-[[(2R)-4-amino-2-[[(2S)-2-(decanoylamino)-3-[1-(3-methylbut-2-enyl)indol-3-yl]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-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-[[(2R)-4-amino-2-[[(2S)-2-(decanoylamino)-3-[1-(3-methylbut-2-enyl)indol-3-yl]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-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-[[(2R)-4-amino-2-[[(2S)-2-(decanoylamino)-3-[1-(3-methylbut-2-enyl)indol-3-yl]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-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](Cc1cn(CC=C(C)C)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](CCCN)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-[[(2R)-4-amino-2-[[(2S)-2-(decanoylamino)-3-[1-(3-methylbut-2-enyl)indol-3-yl]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-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 GLGGNEYGZGEJEU-GGGVIRCWSA-N. The full InChI is InChI=1S/C77H109N17O26/c1-7-8-9-10-11-12-13-24-58(98)85-48(29-43-37-94(27-25-39(2)3)55-23-17-15-19-44(43)55)71(113)88-49(31-57(80)97)72(114)90-52(34-64(107)108)73(115)93-66-42(6)120-77(119)53(30-56(96)45-20-14-16-21-46(45)79)91-76(118)65(40(4)28-61(101)102)92-74(116)54(38-95)86-60(100)35-81-68(110)50(32-62(103)104)87-67(109)41(5)83-70(112)51(33-63(105)106)89-69(111)47(22-18-26-78)84-59(99)36-82-75(66)117/h14-17,19-21,23,25,37,40-42,47-54,65-66,95H,7-13,18,22,24,26-36,38,78-79H2,1-6H3,(H2,80,97)(H,81,110)(H,82,117)(H,83,112)(H,84,99)(H,85,98)(H,86,100)(H,87,109)(H,88,113)(H,89,111)(H,90,114)(H,91,118)(H,92,116)(H,93,115)(H,101,102)(H,103,104)(H,105,106)(H,107,108)/t40-,41-,42-,47+,48+,49-,50+,51+,52+,53+,54-,65+,66+/m1/s1.

What are the key properties of (3S)-3-[[(2R)-4-amino-2-[[(2S)-2-(decanoylamino)-3-[1-(3-methylbut-2-enyl)indol-3-yl]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-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-[[(2R)-4-amino-2-[[(2S)-2-(decanoylamino)-3-[1-(3-methylbut-2-enyl)indol-3-yl]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-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 1688.81 g/mol, XLogP of -4.18, 37 rotatable bonds, 21 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2R)-4-amino-2-[[(2S)-2-(decanoylamino)-3-[1-(3-methylbut-2-enyl)indol-3-yl]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-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 123132235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).