(3S)-3-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-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]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoic acid

C71H88N16O14 — CID 25242386

IUPAC(3S)-3-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-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]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIInChI=1S/C71H88N16O14/c1-4-39(2)62(70(100)84-53(29-41-17-6-5-7-18-41)65(95)81-52(63(74)93)34-61(91)92)86-60(90)38-78-69(99)58-26-16-28-87(58)71(101)57(32-44-37-77-50-24-13-10-21-47(44)50)85-67(97)55(31-43-36-76-49-23-12-9-20-46(43)49)82-64(94)51(25-14-15-27-72)80-66(96)54(30-42-35-75-48-22-11-8-19-45(42)48)83-68(98)56(33-59(73)89)79-40(3)88/h5-13,17-24,35-37,39,51-58,62,75-77H,4,14-16,25-34,38,72H2,1-3H3,(H2,73,89)(H2,74,93)(H,78,99)(H,79,88)(H,80,96)(H,81,95)(H,82,94)(H,83,98)(H,84,100)(H,85,97)(H,86,90)(H,91,92)/t39-,51-,52-,53-,54-,55-,56-,57-,58-,62-/m0/s1
InChIKeyJRCBVOAQHYKYOC-KCESXZKZSA-N
MW1389.58 g/mol
LogP0.42
Rot. Bonds37

About (3S)-3-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-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]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoic acid

(3S)-3-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-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]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoic acid (PubChem CID 25242386) has the molecular formula C71H88N16O14 and a molecular weight of 1389.58 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-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]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-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]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoic acid
PubChem CID25242386
Molecular FormulaC71H88N16O14
Molecular Weight1389.58 g/mol
Exact Mass1388.67
IUPAC Name(3S)-3-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-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]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIInChI=1S/C71H88N16O14/c1-4-39(2)62(70(100)84-53(29-41-17-6-5-7-18-41)65(95)81-52(63(74)93)34-61(91)92)86-60(90)38-78-69(99)58-26-16-28-87(58)71(101)57(32-44-37-77-50-24-13-10-21-47(44)50)85-67(97)55(31-43-36-76-49-23-12-9-20-46(43)49)82-64(94)51(25-14-15-27-72)80-66(96)54(30-42-35-75-48-22-11-8-19-45(42)48)83-68(98)56(33-59(73)89)79-40(3)88/h5-13,17-24,35-37,39,51-58,62,75-77H,4,14-16,25-34,38,72H2,1-3H3,(H2,73,89)(H2,74,93)(H,78,99)(H,79,88)(H,80,96)(H,81,95)(H,82,94)(H,83,98)(H,84,100)(H,85,97)(H,86,90)(H,91,92)/t39-,51-,52-,53-,54-,55-,56-,57-,58-,62-/m0/s1
InChIKeyJRCBVOAQHYKYOC-KCESXZKZSA-N
XLogP0.42
TPSA479.08 Ų
H-Bond Donors16
H-Bond Acceptors14
Rotatable Bonds37
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001389.58
LogP ≤ 50.42
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (3S)-3-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-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]-3-methylpentanoyl]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,3S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-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]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-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]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoic acid (CID 25242386) is (3S)-3-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-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]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-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]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-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]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoic acid is CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(C)=O)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,3S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-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]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoic acid?
The InChIKey is JRCBVOAQHYKYOC-KCESXZKZSA-N. The full InChI is InChI=1S/C71H88N16O14/c1-4-39(2)62(70(100)84-53(29-41-17-6-5-7-18-41)65(95)81-52(63(74)93)34-61(91)92)86-60(90)38-78-69(99)58-26-16-28-87(58)71(101)57(32-44-37-77-50-24-13-10-21-47(44)50)85-67(97)55(31-43-36-76-49-23-12-9-20-46(43)49)82-64(94)51(25-14-15-27-72)80-66(96)54(30-42-35-75-48-22-11-8-19-45(42)48)83-68(98)56(33-59(73)89)79-40(3)88/h5-13,17-24,35-37,39,51-58,62,75-77H,4,14-16,25-34,38,72H2,1-3H3,(H2,73,89)(H2,74,93)(H,78,99)(H,79,88)(H,80,96)(H,81,95)(H,82,94)(H,83,98)(H,84,100)(H,85,97)(H,86,90)(H,91,92)/t39-,51-,52-,53-,54-,55-,56-,57-,58-,62-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-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]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoic acid?
(3S)-3-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-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]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoic acid has a molecular weight of 1389.58 g/mol, XLogP of 0.42, 37 rotatable bonds, 16 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-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]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoic acid is sourced from PubChem (CID 25242386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).