CID 59602951

C44H77N8O11 — CID 59602951

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(=O)O)C(=O)O
InChIInChI=1S/C44H77N8O11/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-39(55)51-36(43(60)61)21-22-38(54)48-24-25-62-26-27-63-31-40(56)47-23-18-17-19-35(42(58)59)49-30-37(53)44(2,3)52-41(57)34(45)28-33-29-46-32-50-33/h29,32,34-36,45,49H,4-28,30-31H2,1-3H3,(H,46,50)(H,47,56)(H,48,54)(H,51,55)(H,52,57)(H,58,59)(H,60,61)/t34-,35-,36-/m0/s1
InChIKeyRZTYFFAVOYXQGP-KVBYWJEESA-N
MW894.14 g/mol
LogP3.38
Rot. Bonds41

About CID 59602951

CID 59602951 (PubChem CID 59602951) has the molecular formula C44H77N8O11 and a molecular weight of 894.14 g/mol.

Molecular Properties

Compound NameCID 59602951
PubChem CID59602951
Molecular FormulaC44H77N8O11
Molecular Weight894.14 g/mol
Exact Mass893.57
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(=O)O)C(=O)O
InChIInChI=1S/C44H77N8O11/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-39(55)51-36(43(60)61)21-22-38(54)48-24-25-62-26-27-63-31-40(56)47-23-18-17-19-35(42(58)59)49-30-37(53)44(2,3)52-41(57)34(45)28-33-29-46-32-50-33/h29,32,34-36,45,49H,4-28,30-31H2,1-3H3,(H,46,50)(H,47,56)(H,48,54)(H,51,55)(H,52,57)(H,58,59)(H,60,61)/t34-,35-,36-/m0/s1
InChIKeyRZTYFFAVOYXQGP-KVBYWJEESA-N
XLogP3.38
TPSA291.04 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds41
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500894.14
LogP ≤ 53.38
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

CID 59602901
CID 59602901
CID 58954604
CID 58954604
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)-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
(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
(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
18-[2-[2-[2-[2-[2-[2-[[(5R)-8-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(carboxymethylcarbamoyl)-8-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid;molecular hydrogen
CID 159929650

Frequently Asked Questions

What is the IUPAC name of CID 59602951?
The IUPAC name of CID 59602951 (CID 59602951) is not available.
What is the SMILES notation for CID 59602951?
The canonical SMILES for CID 59602951 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(=O)O)C(=O)O.
What is the InChIKey of CID 59602951?
The InChIKey is RZTYFFAVOYXQGP-KVBYWJEESA-N. The full InChI is InChI=1S/C44H77N8O11/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-39(55)51-36(43(60)61)21-22-38(54)48-24-25-62-26-27-63-31-40(56)47-23-18-17-19-35(42(58)59)49-30-37(53)44(2,3)52-41(57)34(45)28-33-29-46-32-50-33/h29,32,34-36,45,49H,4-28,30-31H2,1-3H3,(H,46,50)(H,47,56)(H,48,54)(H,51,55)(H,52,57)(H,58,59)(H,60,61)/t34-,35-,36-/m0/s1.
What are the key properties of CID 59602951?
CID 59602951 has a molecular weight of 894.14 g/mol, XLogP of 3.38, 41 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59602951 is sourced from PubChem (CID 59602951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).