2-[4-[2-[2-[3-[[2-[4-(carbamoylamino)butylamino]-2-oxoethyl]amino]-3-oxopropoxy]ethylamino]-2-oxoethyl]-7-(3-methyl-2-oxobutyl)-1,4,7-triazonan-1-yl]acetic acid;(4-formamidophenyl)methyl propanoate;propane

C44H79N9O11 — CID 171804383

IUPAC2-[4-[2-[2-[3-[[2-[4-(carbamoylamino)butylamino]-2-oxoethyl]amino]-3-oxopropoxy]ethylamino]-2-oxoethyl]-7-(3-methyl-2-oxobutyl)-1,4,7-triazonan-1-yl]acetic acid;(4-formamidophenyl)methyl propanoate;propane
SMILESCC(C)C(=O)CN1CCN(CC(=O)O)CCN(CC(=O)NCCOCCC(=O)NCC(=O)NCCCCNC(N)=O)CC1.CCC.CCC.CCC(=O)OCc1ccc(NC=O)cc1
InChIInChI=1S/C27H50N8O8.C11H13NO3.2C3H8/c1-21(2)22(36)18-33-9-11-34(12-14-35(13-10-33)20-26(40)41)19-25(39)30-8-16-43-15-5-23(37)32-17-24(38)29-6-3-4-7-31-27(28)42;1-2-11(14)15-7-9-3-5-10(6-4-9)12-8-13;2*1-3-2/h21H,3-20H2,1-2H3,(H,29,38)(H,30,39)(H,32,37)(H,40,41)(H3,28,31,42);3-6,8H,2,7H2,1H3,(H,12,13);2*3H2,1-2H3
InChIKeyWZSMCJGOWQRDIH-UHFFFAOYSA-N
MW910.17 g/mol
LogP1.96
Rot. Bonds25

About 2-[4-[2-[2-[3-[[2-[4-(carbamoylamino)butylamino]-2-oxoethyl]amino]-3-oxopropoxy]ethylamino]-2-oxoethyl]-7-(3-methyl-2-oxobutyl)-1,4,7-triazonan-1-yl]acetic acid;(4-formamidophenyl)methyl propanoate;propane

2-[4-[2-[2-[3-[[2-[4-(carbamoylamino)butylamino]-2-oxoethyl]amino]-3-oxopropoxy]ethylamino]-2-oxoethyl]-7-(3-methyl-2-oxobutyl)-1,4,7-triazonan-1-yl]acetic acid;(4-formamidophenyl)methyl propanoate;propane (PubChem CID 171804383) has the molecular formula C44H79N9O11 and a molecular weight of 910.17 g/mol. Its IUPAC name is 2-[4-[2-[2-[3-[[2-[4-(carbamoylamino)butylamino]-2-oxoethyl]amino]-3-oxopropoxy]ethylamino]-2-oxoethyl]-7-(3-methyl-2-oxobutyl)-1,4,7-triazonan-1-yl]acetic acid;(4-formamidophenyl)methyl propanoate;propane.

Molecular Properties

Compound Name2-[4-[2-[2-[3-[[2-[4-(carbamoylamino)butylamino]-2-oxoethyl]amino]-3-oxopropoxy]ethylamino]-2-oxoethyl]-7-(3-methyl-2-oxobutyl)-1,4,7-triazonan-1-yl]acetic acid;(4-formamidophenyl)methyl propanoate;propane
PubChem CID171804383
Molecular FormulaC44H79N9O11
Molecular Weight910.17 g/mol
Exact Mass909.59
IUPAC Name2-[4-[2-[2-[3-[[2-[4-(carbamoylamino)butylamino]-2-oxoethyl]amino]-3-oxopropoxy]ethylamino]-2-oxoethyl]-7-(3-methyl-2-oxobutyl)-1,4,7-triazonan-1-yl]acetic acid;(4-formamidophenyl)methyl propanoate;propane
SMILESCC(C)C(=O)CN1CCN(CC(=O)O)CCN(CC(=O)NCCOCCC(=O)NCC(=O)NCCCCNC(N)=O)CC1.CCC.CCC.CCC(=O)OCc1ccc(NC=O)cc1
InChIInChI=1S/C27H50N8O8.C11H13NO3.2C3H8/c1-21(2)22(36)18-33-9-11-34(12-14-35(13-10-33)20-26(40)41)19-25(39)30-8-16-43-15-5-23(37)32-17-24(38)29-6-3-4-7-31-27(28)42;1-2-11(14)15-7-9-3-5-10(6-4-9)12-8-13;2*1-3-2/h21H,3-20H2,1-2H3,(H,29,38)(H,30,39)(H,32,37)(H,40,41)(H3,28,31,42);3-6,8H,2,7H2,1H3,(H,12,13);2*3H2,1-2H3
InChIKeyWZSMCJGOWQRDIH-UHFFFAOYSA-N
XLogP1.96
TPSA271.14 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds25
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500910.17
LogP ≤ 51.96
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[4-[2-[2-[3-[[2-[4-(carbamoylamino)butylamino]-2-oxoethyl]amino]-3-oxopropoxy]ethylamino]-2-oxoethyl]-7-(3-methyl-2-oxobutyl)-1,4,7-triazonan-1-yl]acetic acid;(4-formamidophenyl)methyl propanoate;propane with MolForge

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Related Compounds

2-[4-[2-[[2-(4-aminobutylamino)-2-oxoethyl]amino]-2-oxoethyl]-7-(3-methyl-2-oxobutyl)-1,4,7-triazonan-1-yl]acetic acid
CID 171804569
2-[4-(carboxymethyl)-7-[2-[2-[3-(4-methylpentylamino)-3-oxopropoxy]ethylamino]-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 177167111
5-[[2-(ethylamino)-2-oxoethyl]amino]-4-[3-(4-methyl-3-oxopentoxy)propanoylamino]-5-oxopentanoic acid;(4-formamidophenyl)methyl 2-methylpropanoate;propane
CID 171804839
2-[4-[2-[[4-[2-[3-(butylamino)-3-oxopropoxy]ethylcarbamoyl]phenyl]methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 177166989
2-[4-[2-[2-[3-(butylamino)-3-oxopropoxy]ethylamino]-2-oxoethyl]-7-ethyl-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 171640085
2-[7-[2-[2-[2-[[4-(butylamino)-4-oxobutanoyl]amino]ethoxy]ethylamino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 177166998
2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 118895151
2-[4,7-bis(carboxymethyl)-10-[2-[4-[[4-(dimethylamino)-6-[3-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]propanoylamino]-1,3,5-triazin-2-yl]amino]butylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 178162069
N-[2-[4-(carbamoylamino)butylamino]-2-oxoethyl]-3-(3-oxopentoxy)propanamide
CID 171804428
2-[7-(carboxymethyl)-4-ethyl-10-[2-[2-[2-[2-[2-[3-[[5-(methylamino)-6-oxoheptyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 176567848
2-[4-[2-[2-[3-(butylamino)-3-oxopropoxy]ethylamino]-2-oxoethyl]-7-ethyl-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;formic acid;methanol
CID 171640084
2-[4-[2-[3-[2-[2-[3-[[4-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 170255513

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-[3-[[2-[4-(carbamoylamino)butylamino]-2-oxoethyl]amino]-3-oxopropoxy]ethylamino]-2-oxoethyl]-7-(3-methyl-2-oxobutyl)-1,4,7-triazonan-1-yl]acetic acid;(4-formamidophenyl)methyl propanoate;propane?
The IUPAC name of 2-[4-[2-[2-[3-[[2-[4-(carbamoylamino)butylamino]-2-oxoethyl]amino]-3-oxopropoxy]ethylamino]-2-oxoethyl]-7-(3-methyl-2-oxobutyl)-1,4,7-triazonan-1-yl]acetic acid;(4-formamidophenyl)methyl propanoate;propane (CID 171804383) is 2-[4-[2-[2-[3-[[2-[4-(carbamoylamino)butylamino]-2-oxoethyl]amino]-3-oxopropoxy]ethylamino]-2-oxoethyl]-7-(3-methyl-2-oxobutyl)-1,4,7-triazonan-1-yl]acetic acid;(4-formamidophenyl)methyl propanoate;propane.
What is the SMILES notation for 2-[4-[2-[2-[3-[[2-[4-(carbamoylamino)butylamino]-2-oxoethyl]amino]-3-oxopropoxy]ethylamino]-2-oxoethyl]-7-(3-methyl-2-oxobutyl)-1,4,7-triazonan-1-yl]acetic acid;(4-formamidophenyl)methyl propanoate;propane?
The canonical SMILES for 2-[4-[2-[2-[3-[[2-[4-(carbamoylamino)butylamino]-2-oxoethyl]amino]-3-oxopropoxy]ethylamino]-2-oxoethyl]-7-(3-methyl-2-oxobutyl)-1,4,7-triazonan-1-yl]acetic acid;(4-formamidophenyl)methyl propanoate;propane is CC(C)C(=O)CN1CCN(CC(=O)O)CCN(CC(=O)NCCOCCC(=O)NCC(=O)NCCCCNC(N)=O)CC1.CCC.CCC.CCC(=O)OCc1ccc(NC=O)cc1.
What is the InChIKey of 2-[4-[2-[2-[3-[[2-[4-(carbamoylamino)butylamino]-2-oxoethyl]amino]-3-oxopropoxy]ethylamino]-2-oxoethyl]-7-(3-methyl-2-oxobutyl)-1,4,7-triazonan-1-yl]acetic acid;(4-formamidophenyl)methyl propanoate;propane?
The InChIKey is WZSMCJGOWQRDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50N8O8.C11H13NO3.2C3H8/c1-21(2)22(36)18-33-9-11-34(12-14-35(13-10-33)20-26(40)41)19-25(39)30-8-16-43-15-5-23(37)32-17-24(38)29-6-3-4-7-31-27(28)42;1-2-11(14)15-7-9-3-5-10(6-4-9)12-8-13;2*1-3-2/h21H,3-20H2,1-2H3,(H,29,38)(H,30,39)(H,32,37)(H,40,41)(H3,28,31,42);3-6,8H,2,7H2,1H3,(H,12,13);2*3H2,1-2H3.
What are the key properties of 2-[4-[2-[2-[3-[[2-[4-(carbamoylamino)butylamino]-2-oxoethyl]amino]-3-oxopropoxy]ethylamino]-2-oxoethyl]-7-(3-methyl-2-oxobutyl)-1,4,7-triazonan-1-yl]acetic acid;(4-formamidophenyl)methyl propanoate;propane?
2-[4-[2-[2-[3-[[2-[4-(carbamoylamino)butylamino]-2-oxoethyl]amino]-3-oxopropoxy]ethylamino]-2-oxoethyl]-7-(3-methyl-2-oxobutyl)-1,4,7-triazonan-1-yl]acetic acid;(4-formamidophenyl)methyl propanoate;propane has a molecular weight of 910.17 g/mol, XLogP of 1.96, 25 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-[3-[[2-[4-(carbamoylamino)butylamino]-2-oxoethyl]amino]-3-oxopropoxy]ethylamino]-2-oxoethyl]-7-(3-methyl-2-oxobutyl)-1,4,7-triazonan-1-yl]acetic acid;(4-formamidophenyl)methyl propanoate;propane is sourced from PubChem (CID 171804383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).