(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C54H71N13O9S — CID 134827100

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C54H71N13O9S/c1-30(61-52(73)45(24-33-27-59-40-17-7-4-14-36(33)40)66-51(72)43(20-10-12-22-56)64-49(70)38(57)29-77)47(68)63-42(19-9-11-21-55)50(71)65-44(23-32-26-58-39-16-6-3-13-35(32)39)53(74)62-31(2)48(69)67-46(54(75)76)25-34-28-60-41-18-8-5-15-37(34)41/h3-8,13-18,26-28,30-31,38,42-46,58-60,77H,9-12,19-25,29,55-57H2,1-2H3,(H,61,73)(H,62,74)(H,63,68)(H,64,70)(H,65,71)(H,66,72)(H,67,69)(H,75,76)/t30-,31-,38-,42-,43-,44-,45-,46-/m0/s1
InChIKeyHPBAJVWTBHJCPT-ZOCHUIADSA-N
MW1078.31 g/mol
LogP1.19
Rot. Bonds30

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 134827100) has the molecular formula C54H71N13O9S and a molecular weight of 1078.31 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID134827100
Molecular FormulaC54H71N13O9S
Molecular Weight1078.31 g/mol
Exact Mass1077.52
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C54H71N13O9S/c1-30(61-52(73)45(24-33-27-59-40-17-7-4-14-36(33)40)66-51(72)43(20-10-12-22-56)64-49(70)38(57)29-77)47(68)63-42(19-9-11-21-55)50(71)65-44(23-32-26-58-39-16-6-3-13-35(32)39)53(74)62-31(2)48(69)67-46(54(75)76)25-34-28-60-41-18-8-5-15-37(34)41/h3-8,13-18,26-28,30-31,38,42-46,58-60,77H,9-12,19-25,29,55-57H2,1-2H3,(H,61,73)(H,62,74)(H,63,68)(H,64,70)(H,65,71)(H,66,72)(H,67,69)(H,75,76)/t30-,31-,38-,42-,43-,44-,45-,46-/m0/s1
InChIKeyHPBAJVWTBHJCPT-ZOCHUIADSA-N
XLogP1.19
TPSA366.43 Ų
H-Bond Donors15
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001078.31
LogP ≤ 51.19
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 134827100) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is HPBAJVWTBHJCPT-ZOCHUIADSA-N. The full InChI is InChI=1S/C54H71N13O9S/c1-30(61-52(73)45(24-33-27-59-40-17-7-4-14-36(33)40)66-51(72)43(20-10-12-22-56)64-49(70)38(57)29-77)47(68)63-42(19-9-11-21-55)50(71)65-44(23-32-26-58-39-16-6-3-13-35(32)39)53(74)62-31(2)48(69)67-46(54(75)76)25-34-28-60-41-18-8-5-15-37(34)41/h3-8,13-18,26-28,30-31,38,42-46,58-60,77H,9-12,19-25,29,55-57H2,1-2H3,(H,61,73)(H,62,74)(H,63,68)(H,64,70)(H,65,71)(H,66,72)(H,67,69)(H,75,76)/t30-,31-,38-,42-,43-,44-,45-,46-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 1078.31 g/mol, XLogP of 1.19, 30 rotatable bonds, 15 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 134827100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).