[2-[[2-[[2-[[2-[[2-[[2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]azanium

C57H77N16O16+ — CID 78224646

IUPAC[2-[[2-[[2-[[2-[[2-[[2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]azanium
SMILESCC(C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+])C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C57H76N16O16/c1-30(2)50(71-51(82)31(3)67-48(80)27-65-47(79)26-64-46(78)25-63-45(77)24-62-44(76)23-61-43(75)20-58)56(87)73-17-8-14-41(73)53(84)66-28-49(81)68-40(29-74)52(83)69-38(18-32-21-59-36-12-6-4-10-34(32)36)55(86)72-16-9-15-42(72)54(85)70-39(57(88)89)19-33-22-60-37-13-7-5-11-35(33)37/h4-7,10-13,21-22,30-31,38-42,50,59-60,74H,8-9,14-20,23-29,58H2,1-3H3,(H,61,75)(H,62,76)(H,63,77)(H,64,78)(H,65,79)(H,66,84)(H,67,80)(H,68,81)(H,69,83)(H,70,85)(H,71,82)(H,88,89)/p+1/t31-,38-,39-,40-,41-,42-,50-/m0/s1
InChIKeyVLUJTBQPEXDFSM-NKGYTBRUSA-O
MW1242.34 g/mol
LogP-6.47
Rot. Bonds31

About [2-[[2-[[2-[[2-[[2-[[2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]azanium

[2-[[2-[[2-[[2-[[2-[[2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]azanium (PubChem CID 78224646) has the molecular formula C57H77N16O16+ and a molecular weight of 1242.34 g/mol. Its IUPAC name is [2-[[2-[[2-[[2-[[2-[[2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]azanium.

Molecular Properties

Compound Name[2-[[2-[[2-[[2-[[2-[[2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]azanium
PubChem CID78224646
Molecular FormulaC57H77N16O16+
Molecular Weight1242.34 g/mol
Exact Mass1241.57
IUPAC Name[2-[[2-[[2-[[2-[[2-[[2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]azanium
SMILESCC(C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+])C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C57H76N16O16/c1-30(2)50(71-51(82)31(3)67-48(80)27-65-47(79)26-64-46(78)25-63-45(77)24-62-44(76)23-61-43(75)20-58)56(87)73-17-8-14-41(73)53(84)66-28-49(81)68-40(29-74)52(83)69-38(18-32-21-59-36-12-6-4-10-34(32)36)55(86)72-16-9-15-42(72)54(85)70-39(57(88)89)19-33-22-60-37-13-7-5-11-35(33)37/h4-7,10-13,21-22,30-31,38-42,50,59-60,74H,8-9,14-20,23-29,58H2,1-3H3,(H,61,75)(H,62,76)(H,63,77)(H,64,78)(H,65,79)(H,66,84)(H,67,80)(H,68,81)(H,69,83)(H,70,85)(H,71,82)(H,88,89)/p+1/t31-,38-,39-,40-,41-,42-,50-/m0/s1
InChIKeyVLUJTBQPEXDFSM-NKGYTBRUSA-O
XLogP-6.47
TPSA477.47 Ų
H-Bond Donors16
H-Bond Acceptors15
Rotatable Bonds31
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001242.34
LogP ≤ 5-6.47
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1015

Analyze [2-[[2-[[2-[[2-[[2-[[2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[2-[[2-[[2-[[2-[[2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]azanium?
The IUPAC name of [2-[[2-[[2-[[2-[[2-[[2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]azanium (CID 78224646) is [2-[[2-[[2-[[2-[[2-[[2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]azanium.
What is the SMILES notation for [2-[[2-[[2-[[2-[[2-[[2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]azanium?
The canonical SMILES for [2-[[2-[[2-[[2-[[2-[[2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]azanium is CC(C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+])C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of [2-[[2-[[2-[[2-[[2-[[2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]azanium?
The InChIKey is VLUJTBQPEXDFSM-NKGYTBRUSA-O. The full InChI is InChI=1S/C57H76N16O16/c1-30(2)50(71-51(82)31(3)67-48(80)27-65-47(79)26-64-46(78)25-63-45(77)24-62-44(76)23-61-43(75)20-58)56(87)73-17-8-14-41(73)53(84)66-28-49(81)68-40(29-74)52(83)69-38(18-32-21-59-36-12-6-4-10-34(32)36)55(86)72-16-9-15-42(72)54(85)70-39(57(88)89)19-33-22-60-37-13-7-5-11-35(33)37/h4-7,10-13,21-22,30-31,38-42,50,59-60,74H,8-9,14-20,23-29,58H2,1-3H3,(H,61,75)(H,62,76)(H,63,77)(H,64,78)(H,65,79)(H,66,84)(H,67,80)(H,68,81)(H,69,83)(H,70,85)(H,71,82)(H,88,89)/p+1/t31-,38-,39-,40-,41-,42-,50-/m0/s1.
What are the key properties of [2-[[2-[[2-[[2-[[2-[[2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]azanium?
[2-[[2-[[2-[[2-[[2-[[2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]azanium has a molecular weight of 1242.34 g/mol, XLogP of -6.47, 31 rotatable bonds, 16 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-[[2-[[2-[[2-[[2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]azanium is sourced from PubChem (CID 78224646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).