(3S)-3-[[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-4-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C43H50N12O11 — CID 25212240

IUPAC(3S)-3-[[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-4-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESNCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C43H50N12O11/c44-17-36(57)50-30(15-35(45)56)39(61)51-31(16-37(58)59)40(62)53-32(12-22-18-47-27-8-3-1-6-25(22)27)42(64)55-11-5-10-34(55)41(63)52-29(14-24-20-46-21-49-24)38(60)54-33(43(65)66)13-23-19-48-28-9-4-2-7-26(23)28/h1-4,6-9,18-21,29-34,47-48H,5,10-17,44H2,(H2,45,56)(H,46,49)(H,50,57)(H,51,61)(H,52,63)(H,53,62)(H,54,60)(H,58,59)(H,65,66)/t29-,30-,31-,32-,33-,34-/m0/s1
InChIKeyUXAWJZJXPRJNMJ-CVUOCSEZSA-N
MW910.95 g/mol
LogP-1.79
Rot. Bonds22

About (3S)-3-[[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-4-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-4-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 25212240) has the molecular formula C43H50N12O11 and a molecular weight of 910.95 g/mol. Its IUPAC name is (3S)-3-[[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-4-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-4-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID25212240
Molecular FormulaC43H50N12O11
Molecular Weight910.95 g/mol
Exact Mass910.37
IUPAC Name(3S)-3-[[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-4-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESNCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C43H50N12O11/c44-17-36(57)50-30(15-35(45)56)39(61)51-31(16-37(58)59)40(62)53-32(12-22-18-47-27-8-3-1-6-25(22)27)42(64)55-11-5-10-34(55)41(63)52-29(14-24-20-46-21-49-24)38(60)54-33(43(65)66)13-23-19-48-28-9-4-2-7-26(23)28/h1-4,6-9,18-21,29-34,47-48H,5,10-17,44H2,(H2,45,56)(H,46,49)(H,50,57)(H,51,61)(H,52,63)(H,53,62)(H,54,60)(H,58,59)(H,65,66)/t29-,30-,31-,32-,33-,34-/m0/s1
InChIKeyUXAWJZJXPRJNMJ-CVUOCSEZSA-N
XLogP-1.79
TPSA369.78 Ų
H-Bond Donors12
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500910.95
LogP ≤ 5-1.79
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1011

Analyze (3S)-3-[[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-4-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

1-[2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 18491608
2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18742878
(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 44624017
4-amino-2-[[1-[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 18488167
1-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 22659032
2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18308194
2-[[1-[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18294901
2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 19945526
2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 19946323
2-[[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoic acid
CID 18498561
(3S)-3-amino-4-[(2S)-2-[[(2S)-1-[[(2S)-5-amino-1-[(2S,4R)-2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 175721295
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 175948896

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-4-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-4-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 25212240) is (3S)-3-[[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-4-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-4-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-4-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (3S)-3-[[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-4-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is UXAWJZJXPRJNMJ-CVUOCSEZSA-N. The full InChI is InChI=1S/C43H50N12O11/c44-17-36(57)50-30(15-35(45)56)39(61)51-31(16-37(58)59)40(62)53-32(12-22-18-47-27-8-3-1-6-25(22)27)42(64)55-11-5-10-34(55)41(63)52-29(14-24-20-46-21-49-24)38(60)54-33(43(65)66)13-23-19-48-28-9-4-2-7-26(23)28/h1-4,6-9,18-21,29-34,47-48H,5,10-17,44H2,(H2,45,56)(H,46,49)(H,50,57)(H,51,61)(H,52,63)(H,53,62)(H,54,60)(H,58,59)(H,65,66)/t29-,30-,31-,32-,33-,34-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-4-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-[[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-4-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 910.95 g/mol, XLogP of -1.79, 22 rotatable bonds, 12 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-4-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 25212240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).