CID 73053592

C27H47GaN7O13 — CID 73053592

IUPAC—
SMILESNC(=O)CC[C@H](NC(=O)COCCOCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)O.[68Ga]
InChIInChI=1S/C27H47N7O13.Ga/c28-21(35)2-1-20(27(44)45)30-23(37)19-47-14-13-46-12-3-29-22(36)15-31-4-6-32(16-24(38)39)8-10-34(18-26(42)43)11-9-33(7-5-31)17-25(40)41;/h20H,1-19H2,(H2,28,35)(H,29,36)(H,30,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45);/t20-;/m0./s1/i;1-2
InChIKeyYFYVRAOSRYBLTD-ROONLMJFSA-N
MW745.64 g/mol
LogP-4.93
Rot. Bonds21

About CID 73053592

CID 73053592 (PubChem CID 73053592) has the molecular formula C27H47GaN7O13 and a molecular weight of 745.64 g/mol.

Molecular Properties

Compound NameCID 73053592
PubChem CID73053592
Molecular FormulaC27H47GaN7O13
Molecular Weight745.64 g/mol
Exact Mass745.25
IUPAC Name—
SMILESNC(=O)CC[C@H](NC(=O)COCCOCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)O.[68Ga]
InChIInChI=1S/C27H47N7O13.Ga/c28-21(35)2-1-20(27(44)45)30-23(37)19-47-14-13-46-12-3-29-22(36)15-31-4-6-32(16-24(38)39)8-10-34(18-26(42)43)11-9-33(7-5-31)17-25(40)41;/h20H,1-19H2,(H2,28,35)(H,29,36)(H,30,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45);/t20-;/m0./s1/i;1-2
InChIKeyYFYVRAOSRYBLTD-ROONLMJFSA-N
XLogP-4.93
TPSA281.91 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500745.64
LogP ≤ 5-4.93
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

18-[[4-[[4-[2-[2-[2-[[4-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 123632372
2-[4-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 155906794
12-[[4-[2-[2-[2-[2-[2-[2-[[4-[(5-amino-1-carboxy-5-oxopentan-2-yl)amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecanoic acid
CID 123374417
5-[2-[2-[2-[2-[2-(2-amino-2-oxoethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-[[16-(carboxymethylamino)-16-oxohexadecanoyl]amino]-5-oxopentanoic acid
CID 167005517
2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 170919579
(2S)-5-amino-5-oxo-2-[(2-propoxyacetyl)amino]pentanoic acid
CID 107937845
2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 177276720
2-[[2-[2-[2-[6-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoylamino]ethoxy]ethoxy]acetyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid
CID 134233231
5-oxo-5-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethylamino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 171508424
18-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid;2-(2-ethoxyethoxy)-N-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethyl]acetamide
CID 162524798
2-[4-[2-[[(5S)-6-amino-5-[[4-[3-[2-[2-(4-aminobutoxy)ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 170257166
2-[4-(carboxymethyl)-10-ethyl-7-[2-[2-(3-methylpentoxy)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 171639507

Frequently Asked Questions

What is the IUPAC name of CID 73053592?
The IUPAC name of CID 73053592 (CID 73053592) is not available.
What is the SMILES notation for CID 73053592?
The canonical SMILES for CID 73053592 is NC(=O)CC[C@H](NC(=O)COCCOCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)O.[68Ga].
What is the InChIKey of CID 73053592?
The InChIKey is YFYVRAOSRYBLTD-ROONLMJFSA-N. The full InChI is InChI=1S/C27H47N7O13.Ga/c28-21(35)2-1-20(27(44)45)30-23(37)19-47-14-13-46-12-3-29-22(36)15-31-4-6-32(16-24(38)39)8-10-34(18-26(42)43)11-9-33(7-5-31)17-25(40)41;/h20H,1-19H2,(H2,28,35)(H,29,36)(H,30,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45);/t20-;/m0./s1/i;1-2.
What are the key properties of CID 73053592?
CID 73053592 has a molecular weight of 745.64 g/mol, XLogP of -4.93, 21 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 73053592 is sourced from PubChem (CID 73053592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).