(4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[(2S)-2-[[[2-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]oxymethyl]pyrrolidin-1-yl]-5-oxopentanoic acid

C47H65N13O11 — CID 88560443

IUPAC(4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[(2S)-2-[[[2-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]oxymethyl]pyrrolidin-1-yl]-5-oxopentanoic acid
SMILESCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1CONCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(C)=O
InChIInChI=1S/C47H65N13O11/c1-26(2)15-37(28(4)61)57-44(67)38(16-30-19-50-35-11-7-6-10-34(30)35)58-43(66)27(3)54-41(63)22-53-71-23-33-9-8-14-60(33)47(70)36(12-13-42(64)65)56-46(69)40(18-32-21-49-25-52-32)59-45(68)39(55-29(5)62)17-31-20-48-24-51-31/h6-7,10-11,19-21,24-27,33,36-40,50,53H,8-9,12-18,22-23H2,1-5H3,(H,48,51)(H,49,52)(H,54,63)(H,55,62)(H,56,69)(H,57,67)(H,58,66)(H,59,68)(H,64,65)/t27-,33-,36-,37-,38-,39-,40-/m0/s1
InChIKeyLYPBGRLFCKVAAI-UBVXQXIESA-N
MW988.12 g/mol
LogP-0.40
Rot. Bonds28

About (4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[(2S)-2-[[[2-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]oxymethyl]pyrrolidin-1-yl]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[(2S)-2-[[[2-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]oxymethyl]pyrrolidin-1-yl]-5-oxopentanoic acid (PubChem CID 88560443) has the molecular formula C47H65N13O11 and a molecular weight of 988.12 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[(2S)-2-[[[2-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]oxymethyl]pyrrolidin-1-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[(2S)-2-[[[2-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]oxymethyl]pyrrolidin-1-yl]-5-oxopentanoic acid
PubChem CID88560443
Molecular FormulaC47H65N13O11
Molecular Weight988.12 g/mol
Exact Mass987.49
IUPAC Name(4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[(2S)-2-[[[2-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]oxymethyl]pyrrolidin-1-yl]-5-oxopentanoic acid
SMILESCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1CONCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(C)=O
InChIInChI=1S/C47H65N13O11/c1-26(2)15-37(28(4)61)57-44(67)38(16-30-19-50-35-11-7-6-10-34(30)35)58-43(66)27(3)54-41(63)22-53-71-23-33-9-8-14-60(33)47(70)36(12-13-42(64)65)56-46(69)40(18-32-21-49-25-52-32)59-45(68)39(55-29(5)62)17-31-20-48-24-51-31/h6-7,10-11,19-21,24-27,33,36-40,50,53H,8-9,12-18,22-23H2,1-5H3,(H,48,51)(H,49,52)(H,54,63)(H,55,62)(H,56,69)(H,57,67)(H,58,66)(H,59,68)(H,64,65)/t27-,33-,36-,37-,38-,39-,40-/m0/s1
InChIKeyLYPBGRLFCKVAAI-UBVXQXIESA-N
XLogP-0.40
TPSA343.69 Ų
H-Bond Donors11
H-Bond Acceptors13
Rotatable Bonds28
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500988.12
LogP ≤ 5-0.40
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[(2S)-2-[[[2-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]oxymethyl]pyrrolidin-1-yl]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[(2S)-2-[[[2-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]oxymethyl]pyrrolidin-1-yl]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[(2S)-2-[[[2-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]oxymethyl]pyrrolidin-1-yl]-5-oxopentanoic acid (CID 88560443) is (4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[(2S)-2-[[[2-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]oxymethyl]pyrrolidin-1-yl]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[(2S)-2-[[[2-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]oxymethyl]pyrrolidin-1-yl]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[(2S)-2-[[[2-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]oxymethyl]pyrrolidin-1-yl]-5-oxopentanoic acid is CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1CONCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(C)=O.
What is the InChIKey of (4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[(2S)-2-[[[2-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]oxymethyl]pyrrolidin-1-yl]-5-oxopentanoic acid?
The InChIKey is LYPBGRLFCKVAAI-UBVXQXIESA-N. The full InChI is InChI=1S/C47H65N13O11/c1-26(2)15-37(28(4)61)57-44(67)38(16-30-19-50-35-11-7-6-10-34(30)35)58-43(66)27(3)54-41(63)22-53-71-23-33-9-8-14-60(33)47(70)36(12-13-42(64)65)56-46(69)40(18-32-21-49-25-52-32)59-45(68)39(55-29(5)62)17-31-20-48-24-51-31/h6-7,10-11,19-21,24-27,33,36-40,50,53H,8-9,12-18,22-23H2,1-5H3,(H,48,51)(H,49,52)(H,54,63)(H,55,62)(H,56,69)(H,57,67)(H,58,66)(H,59,68)(H,64,65)/t27-,33-,36-,37-,38-,39-,40-/m0/s1.
What are the key properties of (4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[(2S)-2-[[[2-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]oxymethyl]pyrrolidin-1-yl]-5-oxopentanoic acid?
(4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[(2S)-2-[[[2-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]oxymethyl]pyrrolidin-1-yl]-5-oxopentanoic acid has a molecular weight of 988.12 g/mol, XLogP of -0.40, 28 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[(2S)-2-[[[2-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]oxymethyl]pyrrolidin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 88560443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).