(3S)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoic acid

C71H87N17O16 — CID 44571056

IUPAC(3S)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoic acid
SMILESCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIInChI=1S/C71H87N17O16/c1-38(63(96)83-52(27-40-15-4-3-5-16-40)65(98)82-51(62(74)95)32-61(93)94)79-60(92)36-78-70(103)58-24-14-26-88(58)71(104)56(30-43-35-77-49-22-11-8-19-46(43)49)87-67(100)54(29-42-34-76-48-21-10-7-18-45(42)48)84-64(97)50(23-12-13-25-72)81-66(99)53(28-41-33-75-47-20-9-6-17-44(41)47)85-68(101)55(31-59(73)91)86-69(102)57(37-89)80-39(2)90/h3-11,15-22,33-35,38,50-58,75-77,89H,12-14,23-32,36-37,72H2,1-2H3,(H2,73,91)(H2,74,95)(H,78,103)(H,79,92)(H,80,90)(H,81,99)(H,82,98)(H,83,96)(H,84,97)(H,85,101)(H,86,102)(H,87,100)(H,93,94)/t38-,50-,51-,52-,53-,54-,55-,56-,57-,58-/m0/s1
InChIKeyASHCPCFMUVQVJW-OVMGOGRDSA-N
MW1434.58 g/mol
LogP-2.13
Rot. Bonds38

About (3S)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoic acid

(3S)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoic acid (PubChem CID 44571056) has the molecular formula C71H87N17O16 and a molecular weight of 1434.58 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoic acid
PubChem CID44571056
Molecular FormulaC71H87N17O16
Molecular Weight1434.58 g/mol
Exact Mass1433.65
IUPAC Name(3S)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoic acid
SMILESCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIInChI=1S/C71H87N17O16/c1-38(63(96)83-52(27-40-15-4-3-5-16-40)65(98)82-51(62(74)95)32-61(93)94)79-60(92)36-78-70(103)58-24-14-26-88(58)71(104)56(30-43-35-77-49-22-11-8-19-46(43)49)87-67(100)54(29-42-34-76-48-21-10-7-18-45(42)48)84-64(97)50(23-12-13-25-72)81-66(99)53(28-41-33-75-47-20-9-6-17-44(41)47)85-68(101)55(31-59(73)91)86-69(102)57(37-89)80-39(2)90/h3-11,15-22,33-35,38,50-58,75-77,89H,12-14,23-32,36-37,72H2,1-2H3,(H2,73,91)(H2,74,95)(H,78,103)(H,79,92)(H,80,90)(H,81,99)(H,82,98)(H,83,96)(H,84,97)(H,85,101)(H,86,102)(H,87,100)(H,93,94)/t38-,50-,51-,52-,53-,54-,55-,56-,57-,58-/m0/s1
InChIKeyASHCPCFMUVQVJW-OVMGOGRDSA-N
XLogP-2.13
TPSA528.41 Ų
H-Bond Donors18
H-Bond Acceptors16
Rotatable Bonds38
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001434.58
LogP ≤ 5-2.13
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (3S)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoic acid (CID 44571056) is (3S)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoic acid is CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(N)=O.
What is the InChIKey of (3S)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoic acid?
The InChIKey is ASHCPCFMUVQVJW-OVMGOGRDSA-N. The full InChI is InChI=1S/C71H87N17O16/c1-38(63(96)83-52(27-40-15-4-3-5-16-40)65(98)82-51(62(74)95)32-61(93)94)79-60(92)36-78-70(103)58-24-14-26-88(58)71(104)56(30-43-35-77-49-22-11-8-19-46(43)49)87-67(100)54(29-42-34-76-48-21-10-7-18-45(42)48)84-64(97)50(23-12-13-25-72)81-66(99)53(28-41-33-75-47-20-9-6-17-44(41)47)85-68(101)55(31-59(73)91)86-69(102)57(37-89)80-39(2)90/h3-11,15-22,33-35,38,50-58,75-77,89H,12-14,23-32,36-37,72H2,1-2H3,(H2,73,91)(H2,74,95)(H,78,103)(H,79,92)(H,80,90)(H,81,99)(H,82,98)(H,83,96)(H,84,97)(H,85,101)(H,86,102)(H,87,100)(H,93,94)/t38-,50-,51-,52-,53-,54-,55-,56-,57-,58-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoic acid?
(3S)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoic acid has a molecular weight of 1434.58 g/mol, XLogP of -2.13, 38 rotatable bonds, 18 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoic acid is sourced from PubChem (CID 44571056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).