CID 58954604

C45H79N8O10 — CID 58954604

IUPAC—
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCCC[C@H](NCC(=O)C(C)(C)NC(=O)[C@@H]([NH])Cc1cnc[nH]1)C(C)=O)C(=O)O
InChIInChI=1S/C45H79N8O10/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-41(57)52-38(44(60)61)22-23-40(56)49-25-26-62-27-28-63-32-42(58)48-24-19-18-20-37(34(2)54)50-31-39(55)45(3,4)53-43(59)36(46)29-35-30-47-33-51-35/h30,33,36-38,46,50H,5-29,31-32H2,1-4H3,(H,47,51)(H,48,58)(H,49,56)(H,52,57)(H,53,59)(H,60,61)/t36-,37-,38-/m0/s1
InChIKeyAAUKORDFJNNDKJ-QXUSSCGESA-N
MW892.17 g/mol
LogP3.88
Rot. Bonds41

About CID 58954604

CID 58954604 (PubChem CID 58954604) has the molecular formula C45H79N8O10 and a molecular weight of 892.17 g/mol.

Molecular Properties

Compound NameCID 58954604
PubChem CID58954604
Molecular FormulaC45H79N8O10
Molecular Weight892.17 g/mol
Exact Mass891.59
IUPAC Name—
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCCC[C@H](NCC(=O)C(C)(C)NC(=O)[C@@H]([NH])Cc1cnc[nH]1)C(C)=O)C(=O)O
InChIInChI=1S/C45H79N8O10/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-41(57)52-38(44(60)61)22-23-40(56)49-25-26-62-27-28-63-32-42(58)48-24-19-18-20-37(34(2)54)50-31-39(55)45(3,4)53-43(59)36(46)29-35-30-47-33-51-35/h30,33,36-38,46,50H,5-29,31-32H2,1-4H3,(H,47,51)(H,48,58)(H,49,56)(H,52,57)(H,53,59)(H,60,61)/t36-,37-,38-/m0/s1
InChIKeyAAUKORDFJNNDKJ-QXUSSCGESA-N
XLogP3.88
TPSA270.81 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds41
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500892.17
LogP ≤ 53.88
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

CID 59602951
CID 59602951
CID 59602901
CID 59602901
CID 58954565
CID 58954565
(2S)-2-[[3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methyl-2-oxobutyl]amino]-6-[[2-[2-[2-[[2-[2-[2-(octadecanoylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid
CID 88995103
(2R)-5-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-[4-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-(heptanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-5-methyl-4-oxohexanoic acid
CID 71171448
(2R)-5-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-[4-[[2-[2-[2-[[(4S)-4-carboxy-4-(hexadecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-5-methyl-4-oxohexanoic acid
CID 71171452
(2R)-5-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-[4-[[2-[2-[2-[[2-[2-[2-[[4-carboxy-4-(nonanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-5-methyl-4-oxohexanoic acid;molecular hydrogen;undecane
CID 160840763
(5R)-8-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[4-[[2-[2-[2-[[(4S)-4-carboxy-4-(heptanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-8-methyl-4,7-dioxononanoic acid;molecular hydrogen;undecane
CID 160860681
(2R,7S)-2-[3-[[(5S)-5-[[3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methyl-2-oxobutyl]amino]-6-oxoheptyl]amino]-3-oxopropyl]-7-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-4-oxooctanedioic acid
CID 158616976
(2R)-2-[3-[2-[2-[2-[2-[2-[2-[[(5S)-8-carboxy-5-[[3-[[(2S)-3-(1H-imidazol-5-yl)-2-methylpropanoyl]amino]-3-methyl-2-oxobutyl]amino]-6-oxooctyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanoic acid
CID 158950911
(2S)-8-[2-[2-[2-[2-[2-[[(5R,12S)-5-acetyl-12-amino-13-(1H-imidazol-5-yl)-9,9-dimethyl-8,11-dioxotridecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-(octadecanoylamino)-5-oxooctanoic acid
CID 159747739
4-[10-[[(1S)-7-[2-[2-[2-[2-[2-[[(5S,8R)-8-acetyl-5-[[(3S)-3-hydroxy-4-(1H-imidazol-5-yl)-2-oxobutyl]amino]-6-oxo-12-[(2-propoxyacetyl)amino]dodecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-10-oxodecoxy]benzoic acid
CID 161003521

Frequently Asked Questions

What is the IUPAC name of CID 58954604?
The IUPAC name of CID 58954604 (CID 58954604) is not available.
What is the SMILES notation for CID 58954604?
The canonical SMILES for CID 58954604 is CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCCC[C@H](NCC(=O)C(C)(C)NC(=O)[C@@H]([NH])Cc1cnc[nH]1)C(C)=O)C(=O)O.
What is the InChIKey of CID 58954604?
The InChIKey is AAUKORDFJNNDKJ-QXUSSCGESA-N. The full InChI is InChI=1S/C45H79N8O10/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-41(57)52-38(44(60)61)22-23-40(56)49-25-26-62-27-28-63-32-42(58)48-24-19-18-20-37(34(2)54)50-31-39(55)45(3,4)53-43(59)36(46)29-35-30-47-33-51-35/h30,33,36-38,46,50H,5-29,31-32H2,1-4H3,(H,47,51)(H,48,58)(H,49,56)(H,52,57)(H,53,59)(H,60,61)/t36-,37-,38-/m0/s1.
What are the key properties of CID 58954604?
CID 58954604 has a molecular weight of 892.17 g/mol, XLogP of 3.88, 41 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58954604 is sourced from PubChem (CID 58954604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).