(3S)-3-[[(2R)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(6S,9R,12S,15S,21S,22R,25S,28S,31S)-25-[2-(2-aminophenyl)-2-oxoethyl]-15-(3-aminopropyl)-6,12-bis(carboxymethyl)-28-[(2R)-1-carboxypropan-2-yl]-34-(2-hydroxyphenyl)-9,22-dimethyl-2,5,8,11,14,17,20,24,27,30-decaoxo-23,33-dioxa-1,4,7,10,13,16,19,26,29-nonazabicyclo[29.3.0]tetratriacontan-21-yl]amino]-4-oxobutanoic acid

C79H105N17O27 — CID 118054343

About (3S)-3-[[(2R)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(6S,9R,12S,15S,21S,22R,25S,28S,31S)-25-[2-(2-aminophenyl)-2-oxoethyl]-15-(3-aminopropyl)-6,12-bis(carboxymethyl)-28-[(2R)-1-carboxypropan-2-yl]-34-(2-hydroxyphenyl)-9,22-dimethyl-2,5,8,11,14,17,20,24,27,30-decaoxo-23,33-dioxa-1,4,7,10,13,16,19,26,29-nonazabicyclo[29.3.0]tetratriacontan-21-yl]amino]-4-oxobutanoic acid

(3S)-3-[[(2R)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(6S,9R,12S,15S,21S,22R,25S,28S,31S)-25-[2-(2-aminophenyl)-2-oxoethyl]-15-(3-aminopropyl)-6,12-bis(carboxymethyl)-28-[(2R)-1-carboxypropan-2-yl]-34-(2-hydroxyphenyl)-9,22-dimethyl-2,5,8,11,14,17,20,24,27,30-decaoxo-23,33-dioxa-1,4,7,10,13,16,19,26,29-nonazabicyclo[29.3.0]tetratriacontan-21-yl]amino]-4-oxobutanoic acid (PubChem CID 118054343) has the molecular formula C79H105N17O27 and a molecular weight of 1724.80 g/mol. Its IUPAC name is (3S)-3-[[(2R)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(6S,9R,12S,15S,21S,22R,25S,28S,31S)-25-[2-(2-aminophenyl)-2-oxoethyl]-15-(3-aminopropyl)-6,12-bis(carboxymethyl)-28-[(2R)-1-carboxypropan-2-yl]-34-(2-hydroxyphenyl)-9,22-dimethyl-2,5,8,11,14,17,20,24,27,30-decaoxo-23,33-dioxa-1,4,7,10,13,16,19,26,29-nonazabicyclo[29.3.0]tetratriacontan-21-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2R)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(6S,9R,12S,15S,21S,22R,25S,28S,31S)-25-[2-(2-aminophenyl)-2-oxoethyl]-15-(3-aminopropyl)-6,12-bis(carboxymethyl)-28-[(2R)-1-carboxypropan-2-yl]-34-(2-hydroxyphenyl)-9,22-dimethyl-2,5,8,11,14,17,20,24,27,30-decaoxo-23,33-dioxa-1,4,7,10,13,16,19,26,29-nonazabicyclo[29.3.0]tetratriacontan-21-yl]amino]-4-oxobutanoic acid
• PubChem CID: 118054343
• Molecular Formula: C79H105N17O27
• Molecular Weight: 1724.80 g/mol
• Exact Mass: 1723.74
• IUPAC Name: (3S)-3-[[(2R)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(6S,9R,12S,15S,21S,22R,25S,28S,31S)-25-[2-(2-aminophenyl)-2-oxoethyl]-15-(3-aminopropyl)-6,12-bis(carboxymethyl)-28-[(2R)-1-carboxypropan-2-yl]-34-(2-hydroxyphenyl)-9,22-dimethyl-2,5,8,11,14,17,20,24,27,30-decaoxo-23,33-dioxa-1,4,7,10,13,16,19,26,29-nonazabicyclo[29.3.0]tetratriacontan-21-yl]amino]-4-oxobutanoic acid
• SMILES: 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](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)N2C(c3ccccc3O)OC[C@H]2C(=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/C79H105N17O27/c1-5-6-7-8-9-10-11-26-59(100)88-49(29-42-35-83-47-23-16-13-19-43(42)47)72(115)90-50(31-58(82)99)73(116)92-53(34-65(109)110)74(117)95-67-41(4)123-79(121)54(30-57(98)44-20-12-15-22-46(44)81)93-77(120)66(39(2)28-62(103)104)94-75(118)55-38-122-78(45-21-14-17-25-56(45)97)96(55)61(102)37-85-69(112)51(32-63(105)106)89-68(111)40(3)86-71(114)52(33-64(107)108)91-70(113)48(24-18-27-80)87-60(101)36-84-76(67)119/h12-17,19-23,25,35,39-41,48-55,66-67,78,83,97H,5-11,18,24,26-34,36-38,80-81H2,1-4H3,(H2,82,99)(H,84,119)(H,85,112)(H,86,114)(H,87,101)(H,88,100)(H,89,111)(H,90,115)(H,91,113)(H,92,116)(H,93,120)(H,94,118)(H,95,117)(H,103,104)(H,105,106)(H,107,108)(H,109,110)/t39-,40-,41-,48+,49+,50-,51+,52+,53+,54+,55+,66+,67+,78?/m1/s1
• InChIKey: XPXAOZHQFNGNGK-WMBILTDQSA-N
• XLogP: -3.47
• TPSA: 702.46 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 25
• Rotatable Bonds: 35
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1724.80
LogP ≤ 5	-3.47
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2R)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(6S,9R,12S,15S,21S,22R,25S,28S,31S)-25-[2-(2-aminophenyl)-2-oxoethyl]-15-(3-aminopropyl)-6,12-bis(carboxymethyl)-28-[(2R)-1-carboxypropan-2-yl]-34-(2-hydroxyphenyl)-9,22-dimethyl-2,5,8,11,14,17,20,24,27,30-decaoxo-23,33-dioxa-1,4,7,10,13,16,19,26,29-nonazabicyclo[29.3.0]tetratriacontan-21-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2R)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(6S,9R,12S,15S,21S,22R,25S,28S,31S)-25-[2-(2-aminophenyl)-2-oxoethyl]-15-(3-aminopropyl)-6,12-bis(carboxymethyl)-28-[(2R)-1-carboxypropan-2-yl]-34-(2-hydroxyphenyl)-9,22-dimethyl-2,5,8,11,14,17,20,24,27,30-decaoxo-23,33-dioxa-1,4,7,10,13,16,19,26,29-nonazabicyclo[29.3.0]tetratriacontan-21-yl]amino]-4-oxobutanoic acid (CID 118054343) is (3S)-3-[[(2R)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(6S,9R,12S,15S,21S,22R,25S,28S,31S)-25-[2-(2-aminophenyl)-2-oxoethyl]-15-(3-aminopropyl)-6,12-bis(carboxymethyl)-28-[(2R)-1-carboxypropan-2-yl]-34-(2-hydroxyphenyl)-9,22-dimethyl-2,5,8,11,14,17,20,24,27,30-decaoxo-23,33-dioxa-1,4,7,10,13,16,19,26,29-nonazabicyclo[29.3.0]tetratriacontan-21-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2R)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(6S,9R,12S,15S,21S,22R,25S,28S,31S)-25-[2-(2-aminophenyl)-2-oxoethyl]-15-(3-aminopropyl)-6,12-bis(carboxymethyl)-28-[(2R)-1-carboxypropan-2-yl]-34-(2-hydroxyphenyl)-9,22-dimethyl-2,5,8,11,14,17,20,24,27,30-decaoxo-23,33-dioxa-1,4,7,10,13,16,19,26,29-nonazabicyclo[29.3.0]tetratriacontan-21-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2R)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(6S,9R,12S,15S,21S,22R,25S,28S,31S)-25-[2-(2-aminophenyl)-2-oxoethyl]-15-(3-aminopropyl)-6,12-bis(carboxymethyl)-28-[(2R)-1-carboxypropan-2-yl]-34-(2-hydroxyphenyl)-9,22-dimethyl-2,5,8,11,14,17,20,24,27,30-decaoxo-23,33-dioxa-1,4,7,10,13,16,19,26,29-nonazabicyclo[29.3.0]tetratriacontan-21-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](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)N2C(c3ccccc3O)OC[C@H]2C(=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-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(6S,9R,12S,15S,21S,22R,25S,28S,31S)-25-[2-(2-aminophenyl)-2-oxoethyl]-15-(3-aminopropyl)-6,12-bis(carboxymethyl)-28-[(2R)-1-carboxypropan-2-yl]-34-(2-hydroxyphenyl)-9,22-dimethyl-2,5,8,11,14,17,20,24,27,30-decaoxo-23,33-dioxa-1,4,7,10,13,16,19,26,29-nonazabicyclo[29.3.0]tetratriacontan-21-yl]amino]-4-oxobutanoic acid?

The InChIKey is XPXAOZHQFNGNGK-WMBILTDQSA-N. The full InChI is InChI=1S/C79H105N17O27/c1-5-6-7-8-9-10-11-26-59(100)88-49(29-42-35-83-47-23-16-13-19-43(42)47)72(115)90-50(31-58(82)99)73(116)92-53(34-65(109)110)74(117)95-67-41(4)123-79(121)54(30-57(98)44-20-12-15-22-46(44)81)93-77(120)66(39(2)28-62(103)104)94-75(118)55-38-122-78(45-21-14-17-25-56(45)97)96(55)61(102)37-85-69(112)51(32-63(105)106)89-68(111)40(3)86-71(114)52(33-64(107)108)91-70(113)48(24-18-27-80)87-60(101)36-84-76(67)119/h12-17,19-23,25,35,39-41,48-55,66-67,78,83,97H,5-11,18,24,26-34,36-38,80-81H2,1-4H3,(H2,82,99)(H,84,119)(H,85,112)(H,86,114)(H,87,101)(H,88,100)(H,89,111)(H,90,115)(H,91,113)(H,92,116)(H,93,120)(H,94,118)(H,95,117)(H,103,104)(H,105,106)(H,107,108)(H,109,110)/t39-,40-,41-,48+,49+,50-,51+,52+,53+,54+,55+,66+,67+,78?/m1/s1.

What are the key properties of (3S)-3-[[(2R)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(6S,9R,12S,15S,21S,22R,25S,28S,31S)-25-[2-(2-aminophenyl)-2-oxoethyl]-15-(3-aminopropyl)-6,12-bis(carboxymethyl)-28-[(2R)-1-carboxypropan-2-yl]-34-(2-hydroxyphenyl)-9,22-dimethyl-2,5,8,11,14,17,20,24,27,30-decaoxo-23,33-dioxa-1,4,7,10,13,16,19,26,29-nonazabicyclo[29.3.0]tetratriacontan-21-yl]amino]-4-oxobutanoic acid?

(3S)-3-[[(2R)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(6S,9R,12S,15S,21S,22R,25S,28S,31S)-25-[2-(2-aminophenyl)-2-oxoethyl]-15-(3-aminopropyl)-6,12-bis(carboxymethyl)-28-[(2R)-1-carboxypropan-2-yl]-34-(2-hydroxyphenyl)-9,22-dimethyl-2,5,8,11,14,17,20,24,27,30-decaoxo-23,33-dioxa-1,4,7,10,13,16,19,26,29-nonazabicyclo[29.3.0]tetratriacontan-21-yl]amino]-4-oxobutanoic acid has a molecular weight of 1724.80 g/mol, XLogP of -3.47, 35 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-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(6S,9R,12S,15S,21S,22R,25S,28S,31S)-25-[2-(2-aminophenyl)-2-oxoethyl]-15-(3-aminopropyl)-6,12-bis(carboxymethyl)-28-[(2R)-1-carboxypropan-2-yl]-34-(2-hydroxyphenyl)-9,22-dimethyl-2,5,8,11,14,17,20,24,27,30-decaoxo-23,33-dioxa-1,4,7,10,13,16,19,26,29-nonazabicyclo[29.3.0]tetratriacontan-21-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 118054343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).