2-[[1-[2-[2-[[2-[[2-[[2-[[(2S)-5-amino-5-oxo-2-[[2-(pyrrolidine-2-carbonylamino)acetyl]amino]pentanoyl]amino]acetyl]-propan-2-ylamino]acetyl]amino]acetyl]-propan-2-ylamino]propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetic acid;butan-1-amine;ethane;propane

C69H154N12O12 — CID 177177704

IUPAC2-[[1-[2-[2-[[2-[[2-[[2-[[(2S)-5-amino-5-oxo-2-[[2-(pyrrolidine-2-carbonylamino)acetyl]amino]pentanoyl]amino]acetyl]-propan-2-ylamino]acetyl]amino]acetyl]-propan-2-ylamino]propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetic acid;butan-1-amine;ethane;propane
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)N(CC(=O)NCC(=O)N(C(C)C)C(C)C(=O)NCC(=O)N1CCCC1C(=O)NCC(=O)O)C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)C1CCCN1.CCC.CCC.CCC.CCCCN
InChIInChI=1S/C36H59N11O12.C4H11N.3C3H8.10C2H6/c1-20(2)46(30(52)16-42-35(58)24(10-11-26(37)48)44-27(49)14-40-34(57)23-8-6-12-38-23)19-28(50)39-17-31(53)47(21(3)4)22(5)33(56)41-15-29(51)45-13-7-9-25(45)36(59)43-18-32(54)55;1-2-3-4-5;3*1-3-2;10*1-2/h20-25,38H,6-19H2,1-5H3,(H2,37,48)(H,39,50)(H,40,57)(H,41,56)(H,42,58)(H,43,59)(H,44,49)(H,54,55);2-5H2,1H3;3*3H2,1-2H3;10*1-2H3/t22?,23?,24-,25?;;;;;;;;;;;;;;/m0............../s1
InChIKeyFEGNYOSGOWTILD-SXEVVXNPSA-N
MW1344.06 g/mol
LogP10.26
Rot. Bonds25

About 2-[[1-[2-[2-[[2-[[2-[[2-[[(2S)-5-amino-5-oxo-2-[[2-(pyrrolidine-2-carbonylamino)acetyl]amino]pentanoyl]amino]acetyl]-propan-2-ylamino]acetyl]amino]acetyl]-propan-2-ylamino]propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetic acid;butan-1-amine;ethane;propane

2-[[1-[2-[2-[[2-[[2-[[2-[[(2S)-5-amino-5-oxo-2-[[2-(pyrrolidine-2-carbonylamino)acetyl]amino]pentanoyl]amino]acetyl]-propan-2-ylamino]acetyl]amino]acetyl]-propan-2-ylamino]propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetic acid;butan-1-amine;ethane;propane (PubChem CID 177177704) has the molecular formula C69H154N12O12 and a molecular weight of 1344.06 g/mol. Its IUPAC name is 2-[[1-[2-[2-[[2-[[2-[[2-[[(2S)-5-amino-5-oxo-2-[[2-(pyrrolidine-2-carbonylamino)acetyl]amino]pentanoyl]amino]acetyl]-propan-2-ylamino]acetyl]amino]acetyl]-propan-2-ylamino]propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetic acid;butan-1-amine;ethane;propane.

Molecular Properties

Compound Name2-[[1-[2-[2-[[2-[[2-[[2-[[(2S)-5-amino-5-oxo-2-[[2-(pyrrolidine-2-carbonylamino)acetyl]amino]pentanoyl]amino]acetyl]-propan-2-ylamino]acetyl]amino]acetyl]-propan-2-ylamino]propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetic acid;butan-1-amine;ethane;propane
PubChem CID177177704
Molecular FormulaC69H154N12O12
Molecular Weight1344.06 g/mol
Exact Mass1343.18
IUPAC Name2-[[1-[2-[2-[[2-[[2-[[2-[[(2S)-5-amino-5-oxo-2-[[2-(pyrrolidine-2-carbonylamino)acetyl]amino]pentanoyl]amino]acetyl]-propan-2-ylamino]acetyl]amino]acetyl]-propan-2-ylamino]propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetic acid;butan-1-amine;ethane;propane
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)N(CC(=O)NCC(=O)N(C(C)C)C(C)C(=O)NCC(=O)N1CCCC1C(=O)NCC(=O)O)C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)C1CCCN1.CCC.CCC.CCC.CCCCN
InChIInChI=1S/C36H59N11O12.C4H11N.3C3H8.10C2H6/c1-20(2)46(30(52)16-42-35(58)24(10-11-26(37)48)44-27(49)14-40-34(57)23-8-6-12-38-23)19-28(50)39-17-31(53)47(21(3)4)22(5)33(56)41-15-29(51)45-13-7-9-25(45)36(59)43-18-32(54)55;1-2-3-4-5;3*1-3-2;10*1-2/h20-25,38H,6-19H2,1-5H3,(H2,37,48)(H,39,50)(H,40,57)(H,41,56)(H,42,58)(H,43,59)(H,44,49)(H,54,55);2-5H2,1H3;3*3H2,1-2H3;10*1-2H3/t22?,23?,24-,25?;;;;;;;;;;;;;;/m0............../s1
InChIKeyFEGNYOSGOWTILD-SXEVVXNPSA-N
XLogP10.26
TPSA353.97 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds25
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001344.06
LogP ≤ 510.26
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Analyze 2-[[1-[2-[2-[[2-[[2-[[2-[[(2S)-5-amino-5-oxo-2-[[2-(pyrrolidine-2-carbonylamino)acetyl]amino]pentanoyl]amino]acetyl]-propan-2-ylamino]acetyl]amino]acetyl]-propan-2-ylamino]propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetic acid;butan-1-amine;ethane;propane 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-[[1-[2-[2-[[2-[[2-[[2-[[(2S)-5-amino-5-oxo-2-[[2-(pyrrolidine-2-carbonylamino)acetyl]amino]pentanoyl]amino]acetyl]-propan-2-ylamino]acetyl]amino]acetyl]-propan-2-ylamino]propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 177177705
2-[[1-[2-[2-[[2-[[2-[[2-[[5-amino-5-oxo-2-[[2-(pyrrolidine-2-carbonylamino)acetyl]amino]pentanoyl]amino]acetyl]-propan-2-ylamino]acetyl]amino]acetyl]-propan-2-ylamino]propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetic acid;2-methylpropane
CID 177177684
(4S)-5-[[2-[[(2S)-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxo-4-[[(2S)-1-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 10210421
(2S)-6-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 146616257
(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-1-[2-[[(2S)-5-amino-5-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 101160137
2-[[1-[2-[2-[3-[[2-[(6-amino-6-oxohexanoyl)amino]acetyl]amino]prop-1-en-2-yl-propan-2-ylamino]propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 175618358
2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-6-amino-2-[[2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 175974245
(2S)-5-amino-2-[[(2S)-5-amino-2-[[2-[[(2S)-5-amino-5-oxo-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 71353098
(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-5-amino-5-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 53262692
(2S)-6-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S,4R)-4-methylpyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 146616412
2-[[(2S)-1-[(2R)-2-[[2-[[(2R)-2-[[(2S)-1-[2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 175974250
2-[[(2S)-1-[(2S)-5-amino-5-oxo-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 175822777

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-[2-[[2-[[2-[[2-[[(2S)-5-amino-5-oxo-2-[[2-(pyrrolidine-2-carbonylamino)acetyl]amino]pentanoyl]amino]acetyl]-propan-2-ylamino]acetyl]amino]acetyl]-propan-2-ylamino]propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetic acid;butan-1-amine;ethane;propane?
The IUPAC name of 2-[[1-[2-[2-[[2-[[2-[[2-[[(2S)-5-amino-5-oxo-2-[[2-(pyrrolidine-2-carbonylamino)acetyl]amino]pentanoyl]amino]acetyl]-propan-2-ylamino]acetyl]amino]acetyl]-propan-2-ylamino]propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetic acid;butan-1-amine;ethane;propane (CID 177177704) is 2-[[1-[2-[2-[[2-[[2-[[2-[[(2S)-5-amino-5-oxo-2-[[2-(pyrrolidine-2-carbonylamino)acetyl]amino]pentanoyl]amino]acetyl]-propan-2-ylamino]acetyl]amino]acetyl]-propan-2-ylamino]propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetic acid;butan-1-amine;ethane;propane.
What is the SMILES notation for 2-[[1-[2-[2-[[2-[[2-[[2-[[(2S)-5-amino-5-oxo-2-[[2-(pyrrolidine-2-carbonylamino)acetyl]amino]pentanoyl]amino]acetyl]-propan-2-ylamino]acetyl]amino]acetyl]-propan-2-ylamino]propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetic acid;butan-1-amine;ethane;propane?
The canonical SMILES for 2-[[1-[2-[2-[[2-[[2-[[2-[[(2S)-5-amino-5-oxo-2-[[2-(pyrrolidine-2-carbonylamino)acetyl]amino]pentanoyl]amino]acetyl]-propan-2-ylamino]acetyl]amino]acetyl]-propan-2-ylamino]propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetic acid;butan-1-amine;ethane;propane is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)N(CC(=O)NCC(=O)N(C(C)C)C(C)C(=O)NCC(=O)N1CCCC1C(=O)NCC(=O)O)C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)C1CCCN1.CCC.CCC.CCC.CCCCN.
What is the InChIKey of 2-[[1-[2-[2-[[2-[[2-[[2-[[(2S)-5-amino-5-oxo-2-[[2-(pyrrolidine-2-carbonylamino)acetyl]amino]pentanoyl]amino]acetyl]-propan-2-ylamino]acetyl]amino]acetyl]-propan-2-ylamino]propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetic acid;butan-1-amine;ethane;propane?
The InChIKey is FEGNYOSGOWTILD-SXEVVXNPSA-N. The full InChI is InChI=1S/C36H59N11O12.C4H11N.3C3H8.10C2H6/c1-20(2)46(30(52)16-42-35(58)24(10-11-26(37)48)44-27(49)14-40-34(57)23-8-6-12-38-23)19-28(50)39-17-31(53)47(21(3)4)22(5)33(56)41-15-29(51)45-13-7-9-25(45)36(59)43-18-32(54)55;1-2-3-4-5;3*1-3-2;10*1-2/h20-25,38H,6-19H2,1-5H3,(H2,37,48)(H,39,50)(H,40,57)(H,41,56)(H,42,58)(H,43,59)(H,44,49)(H,54,55);2-5H2,1H3;3*3H2,1-2H3;10*1-2H3/t22?,23?,24-,25?;;;;;;;;;;;;;;/m0............../s1.
What are the key properties of 2-[[1-[2-[2-[[2-[[2-[[2-[[(2S)-5-amino-5-oxo-2-[[2-(pyrrolidine-2-carbonylamino)acetyl]amino]pentanoyl]amino]acetyl]-propan-2-ylamino]acetyl]amino]acetyl]-propan-2-ylamino]propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetic acid;butan-1-amine;ethane;propane?
2-[[1-[2-[2-[[2-[[2-[[2-[[(2S)-5-amino-5-oxo-2-[[2-(pyrrolidine-2-carbonylamino)acetyl]amino]pentanoyl]amino]acetyl]-propan-2-ylamino]acetyl]amino]acetyl]-propan-2-ylamino]propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetic acid;butan-1-amine;ethane;propane has a molecular weight of 1344.06 g/mol, XLogP of 10.26, 25 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-[2-[[2-[[2-[[2-[[(2S)-5-amino-5-oxo-2-[[2-(pyrrolidine-2-carbonylamino)acetyl]amino]pentanoyl]amino]acetyl]-propan-2-ylamino]acetyl]amino]acetyl]-propan-2-ylamino]propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetic acid;butan-1-amine;ethane;propane is sourced from PubChem (CID 177177704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).