(3S)-3-[[(2S)-2-acetamidohexanoyl]amino]-4-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C46H61N13O11 — CID 71558916

IUPAC(3S)-3-[[(2S)-2-acetamidohexanoyl]amino]-4-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCCCC[C@H](NC(C)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O
InChIInChI=1S/C46H61N13O11/c1-3-4-14-32(54-26(2)60)41(66)59-37(21-38(61)62)45(70)58-36(20-29-23-49-25-53-29)44(69)56-34(18-27-11-6-5-7-12-27)43(68)55-33(16-10-17-50-46(47)48)42(67)57-35(40(65)52-24-39(63)64)19-28-22-51-31-15-9-8-13-30(28)31/h5-9,11-13,15,22-23,25,32-37,51H,3-4,10,14,16-21,24H2,1-2H3,(H,49,53)(H,52,65)(H,54,60)(H,55,68)(H,56,69)(H,57,67)(H,58,70)(H,59,66)(H,61,62)(H,63,64)(H4,47,48,50)/t32-,33-,34+,35-,36-,37-/m0/s1
InChIKeyDOICQVGZEWOCRE-PCRAMSICSA-N
MW972.07 g/mol
LogP-1.23
Rot. Bonds29

About (3S)-3-[[(2S)-2-acetamidohexanoyl]amino]-4-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-2-acetamidohexanoyl]amino]-4-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 71558916) has the molecular formula C46H61N13O11 and a molecular weight of 972.07 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-acetamidohexanoyl]amino]-4-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-acetamidohexanoyl]amino]-4-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID71558916
Molecular FormulaC46H61N13O11
Molecular Weight972.07 g/mol
Exact Mass971.46
IUPAC Name(3S)-3-[[(2S)-2-acetamidohexanoyl]amino]-4-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCCCC[C@H](NC(C)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O
InChIInChI=1S/C46H61N13O11/c1-3-4-14-32(54-26(2)60)41(66)59-37(21-38(61)62)45(70)58-36(20-29-23-49-25-53-29)44(69)56-34(18-27-11-6-5-7-12-27)43(68)55-33(16-10-17-50-46(47)48)42(67)57-35(40(65)52-24-39(63)64)19-28-22-51-31-15-9-8-13-30(28)31/h5-9,11-13,15,22-23,25,32-37,51H,3-4,10,14,16-21,24H2,1-2H3,(H,49,53)(H,52,65)(H,54,60)(H,55,68)(H,56,69)(H,57,67)(H,58,70)(H,59,66)(H,61,62)(H,63,64)(H4,47,48,50)/t32-,33-,34+,35-,36-,37-/m0/s1
InChIKeyDOICQVGZEWOCRE-PCRAMSICSA-N
XLogP-1.23
TPSA387.17 Ų
H-Bond Donors13
H-Bond Acceptors11
Rotatable Bonds29
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500972.07
LogP ≤ 5-1.23
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (3S)-3-[[(2S)-2-acetamidohexanoyl]amino]-4-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[[(2S)-2-[[2-[[2-(2-acetamidohexanoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid
CID 172564670
(3S)-3-[[(2S)-2-acetamidohexanoyl]amino]-4-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 10285237
(4S)-4-[[(2S)-2-acetamidohexanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-deuterioamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-deuterioamino]-5-oxopentanoic acid
CID 142791522
(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 11966875
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hexanamide
CID 53239130
(2S)-2-[[(3R)-3-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-4-phenylbutanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 122179550
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamidohexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid
CID 42629610
(2S)-2-acetamido-N-[(2R)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]hexanamide
CID 42629253
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]hexanamide
CID 10124562
2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]acetic acid
CID 102309073
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]hexanamide
CID 10240568
(4S)-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-[[(2S)-2-[[2-(3-sulfanylpropanoylamino)acetyl]amino]hexanoyl]amino]pentanoic acid
CID 101108409

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-acetamidohexanoyl]amino]-4-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-acetamidohexanoyl]amino]-4-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 71558916) is (3S)-3-[[(2S)-2-acetamidohexanoyl]amino]-4-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-acetamidohexanoyl]amino]-4-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-acetamidohexanoyl]amino]-4-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is CCCC[C@H](NC(C)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O.
What is the InChIKey of (3S)-3-[[(2S)-2-acetamidohexanoyl]amino]-4-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is DOICQVGZEWOCRE-PCRAMSICSA-N. The full InChI is InChI=1S/C46H61N13O11/c1-3-4-14-32(54-26(2)60)41(66)59-37(21-38(61)62)45(70)58-36(20-29-23-49-25-53-29)44(69)56-34(18-27-11-6-5-7-12-27)43(68)55-33(16-10-17-50-46(47)48)42(67)57-35(40(65)52-24-39(63)64)19-28-22-51-31-15-9-8-13-30(28)31/h5-9,11-13,15,22-23,25,32-37,51H,3-4,10,14,16-21,24H2,1-2H3,(H,49,53)(H,52,65)(H,54,60)(H,55,68)(H,56,69)(H,57,67)(H,58,70)(H,59,66)(H,61,62)(H,63,64)(H4,47,48,50)/t32-,33-,34+,35-,36-,37-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-acetamidohexanoyl]amino]-4-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-[[(2S)-2-acetamidohexanoyl]amino]-4-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 972.07 g/mol, XLogP of -1.23, 29 rotatable bonds, 13 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-acetamidohexanoyl]amino]-4-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 71558916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).