(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoic acid;(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid

C68H89N11O16 — CID 158730597

IUPAC(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoic acid;(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
SMILESCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(N)=O.CC(C)C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C35H46N6O8.C33H43N5O8/c1-21(2)17-28(37-22(3)42)35(49)41-16-10-15-29(41)34(48)40-27(19-24-13-8-5-9-14-24)33(47)39-26(18-23-11-6-4-7-12-23)32(46)38-25(31(36)45)20-30(43)44;1-20(2)16-23(34)32(44)38-15-9-14-27(38)31(43)36-25(18-22-12-7-4-8-13-22)29(41)35-24(17-21-10-5-3-6-11-21)30(42)37-26(33(45)46)19-28(39)40/h4-9,11-14,21,25-29H,10,15-20H2,1-3H3,(H2,36,45)(H,37,42)(H,38,46)(H,39,47)(H,40,48)(H,43,44);3-8,10-13,20,23-27H,9,14-19,34H2,1-2H3,(H,35,41)(H,36,43)(H,37,42)(H,39,40)(H,45,46)/t25-,26-,27-,28-,29-;23-,24-,25-,26-,27-/m00/s1
InChIKeyILAYXPZZATXQDD-URVXQHLRSA-N
MW1316.52 g/mol
LogP1.28
Rot. Bonds33

About (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoic acid;(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid

(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoic acid;(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid (PubChem CID 158730597) has the molecular formula C68H89N11O16 and a molecular weight of 1316.52 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoic acid;(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoic acid;(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
PubChem CID158730597
Molecular FormulaC68H89N11O16
Molecular Weight1316.52 g/mol
Exact Mass1315.65
IUPAC Name(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoic acid;(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
SMILESCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(N)=O.CC(C)C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C35H46N6O8.C33H43N5O8/c1-21(2)17-28(37-22(3)42)35(49)41-16-10-15-29(41)34(48)40-27(19-24-13-8-5-9-14-24)33(47)39-26(18-23-11-6-4-7-12-23)32(46)38-25(31(36)45)20-30(43)44;1-20(2)16-23(34)32(44)38-15-9-14-27(38)31(43)36-25(18-22-12-7-4-8-13-22)29(41)35-24(17-21-10-5-3-6-11-21)30(42)37-26(33(45)46)19-28(39)40/h4-9,11-14,21,25-29H,10,15-20H2,1-3H3,(H2,36,45)(H,37,42)(H,38,46)(H,39,47)(H,40,48)(H,43,44);3-8,10-13,20,23-27H,9,14-19,34H2,1-2H3,(H,35,41)(H,36,43)(H,37,42)(H,39,40)(H,45,46)/t25-,26-,27-,28-,29-;23-,24-,25-,26-,27-/m00/s1
InChIKeyILAYXPZZATXQDD-URVXQHLRSA-N
XLogP1.28
TPSA425.33 Ų
H-Bond Donors12
H-Bond Acceptors14
Rotatable Bonds33
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001316.52
LogP ≤ 51.28
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1014

Analyze (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoic acid;(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]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

2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 18300211
3-amino-4-[2-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18252351
4-amino-2-[[2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 22657923
(3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2,3-dihydroxypropoxy]carbonylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 90665698
(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 71548717
2-[[1-[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 22703536
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 10168445
2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 18300203
2-[[1-[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 18300229
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 10054605
(3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-methyl-2-(4-sulfooxybutylcarbamoylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 90665518
2-[[2-[[5-amino-2-[[1-[5-amino-2-[[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 58637542

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoic acid;(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid?
The IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoic acid;(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid (CID 158730597) is (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoic acid;(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoic acid;(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoic acid;(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid is CC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(N)=O.CC(C)C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoic acid;(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid?
The InChIKey is ILAYXPZZATXQDD-URVXQHLRSA-N. The full InChI is InChI=1S/C35H46N6O8.C33H43N5O8/c1-21(2)17-28(37-22(3)42)35(49)41-16-10-15-29(41)34(48)40-27(19-24-13-8-5-9-14-24)33(47)39-26(18-23-11-6-4-7-12-23)32(46)38-25(31(36)45)20-30(43)44;1-20(2)16-23(34)32(44)38-15-9-14-27(38)31(43)36-25(18-22-12-7-4-8-13-22)29(41)35-24(17-21-10-5-3-6-11-21)30(42)37-26(33(45)46)19-28(39)40/h4-9,11-14,21,25-29H,10,15-20H2,1-3H3,(H2,36,45)(H,37,42)(H,38,46)(H,39,47)(H,40,48)(H,43,44);3-8,10-13,20,23-27H,9,14-19,34H2,1-2H3,(H,35,41)(H,36,43)(H,37,42)(H,39,40)(H,45,46)/t25-,26-,27-,28-,29-;23-,24-,25-,26-,27-/m00/s1.
What are the key properties of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoic acid;(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid?
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoic acid;(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid has a molecular weight of 1316.52 g/mol, XLogP of 1.28, 33 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoic acid;(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid is sourced from PubChem (CID 158730597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).