(2S)-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]butanedioic acid

C34H45N9O14 — CID 11354801

IUPAC(2S)-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]butanedioic acid
SMILESNC(=O)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C34H45N9O14/c35-18(15-44)33(55)43-9-3-6-24(43)32(54)42-21(10-16-13-37-19-5-2-1-4-17(16)19)30(52)41-22(11-25(36)45)31(53)40-20(7-8-27(47)48)29(51)38-14-26(46)39-23(34(56)57)12-28(49)50/h1-2,4-5,13,18,20-24,37,44H,3,6-12,14-15,35H2,(H2,36,45)(H,38,51)(H,39,46)(H,40,53)(H,41,52)(H,42,54)(H,47,48)(H,49,50)(H,56,57)/t18-,20-,21-,22-,23-,24-/m0/s1
InChIKeyHNPCAELPZGJMPI-RTHQQOCOSA-N
MW803.78 g/mol
LogP-4.62
Rot. Bonds22

About (2S)-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]butanedioic acid

(2S)-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]butanedioic acid (PubChem CID 11354801) has the molecular formula C34H45N9O14 and a molecular weight of 803.78 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]butanedioic acid
PubChem CID11354801
Molecular FormulaC34H45N9O14
Molecular Weight803.78 g/mol
Exact Mass803.31
IUPAC Name(2S)-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]butanedioic acid
SMILESNC(=O)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C34H45N9O14/c35-18(15-44)33(55)43-9-3-6-24(43)32(54)42-21(10-16-13-37-19-5-2-1-4-17(16)19)30(52)41-22(11-25(36)45)31(53)40-20(7-8-27(47)48)29(51)38-14-26(46)39-23(34(56)57)12-28(49)50/h1-2,4-5,13,18,20-24,37,44H,3,6-12,14-15,35H2,(H2,36,45)(H,38,51)(H,39,46)(H,40,53)(H,41,52)(H,42,54)(H,47,48)(H,49,50)(H,56,57)/t18-,20-,21-,22-,23-,24-/m0/s1
InChIKeyHNPCAELPZGJMPI-RTHQQOCOSA-N
XLogP-4.62
TPSA382.84 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500803.78
LogP ≤ 5-4.62
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Analyze (2S)-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]butanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-2-[[2-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid
CID 19947964
4-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
CID 19947739
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid
CID 10123596
(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 59053845
4-[[2-[(2-amino-3-carboxypropanoyl)amino]acetyl]amino]-5-[[1-[2-[[1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22336394
2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid
CID 18300280
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-5-amino-1-[[(2S)-4-amino-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 166636016
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]pentanedioic acid
CID 57399471
4-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-[2-[[1-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 22257288
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 57390724
(2S)-2-[[(2S)-1-[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 11571551
4-[[4-amino-2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-[[3-carboxy-1-[2-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 19074048

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]butanedioic acid (CID 11354801) is (2S)-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]butanedioic acid is NC(=O)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]butanedioic acid?
The InChIKey is HNPCAELPZGJMPI-RTHQQOCOSA-N. The full InChI is InChI=1S/C34H45N9O14/c35-18(15-44)33(55)43-9-3-6-24(43)32(54)42-21(10-16-13-37-19-5-2-1-4-17(16)19)30(52)41-22(11-25(36)45)31(53)40-20(7-8-27(47)48)29(51)38-14-26(46)39-23(34(56)57)12-28(49)50/h1-2,4-5,13,18,20-24,37,44H,3,6-12,14-15,35H2,(H2,36,45)(H,38,51)(H,39,46)(H,40,53)(H,41,52)(H,42,54)(H,47,48)(H,49,50)(H,56,57)/t18-,20-,21-,22-,23-,24-/m0/s1.
What are the key properties of (2S)-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]butanedioic acid?
(2S)-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]butanedioic acid has a molecular weight of 803.78 g/mol, XLogP of -4.62, 22 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]butanedioic acid is sourced from PubChem (CID 11354801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).