CID 58954565

C54H92N7O13 — CID 58954565

IUPAC—
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCCC[C@H](CC(=O)C(C)(C)CC(=O)C(C)(C)CC(=O)C(C)(C)NC(=O)[C@@H]([NH])Cc1cnc[nH]1)C(=O)O)C(=O)O
InChIInChI=1S/C54H92N7O13/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-24-47(66)60-42(51(71)72)25-26-46(65)58-28-29-73-30-31-74-37-48(67)57-27-22-21-23-39(50(69)70)32-43(62)52(2,3)34-44(63)53(4,5)35-45(64)54(6,7)61-49(68)41(55)33-40-36-56-38-59-40/h36,38-39,41-42,55H,8-35,37H2,1-7H3,(H,56,59)(H,57,67)(H,58,65)(H,60,66)(H,61,68)(H,69,70)(H,71,72)/t39-,41+,42+/m1/s1
InChIKeyAPHJDTNUSXFASA-SMUYPNLNSA-N
MW1047.37 g/mol
LogP6.40
Rot. Bonds46

About CID 58954565

CID 58954565 (PubChem CID 58954565) has the molecular formula C54H92N7O13 and a molecular weight of 1047.37 g/mol.

Molecular Properties

Compound NameCID 58954565
PubChem CID58954565
Molecular FormulaC54H92N7O13
Molecular Weight1047.37 g/mol
Exact Mass1046.68
IUPAC Name—
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCCC[C@H](CC(=O)C(C)(C)CC(=O)C(C)(C)CC(=O)C(C)(C)NC(=O)[C@@H]([NH])Cc1cnc[nH]1)C(=O)O)C(=O)O
InChIInChI=1S/C54H92N7O13/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-24-47(66)60-42(51(71)72)25-26-46(65)58-28-29-73-30-31-74-37-48(67)57-27-22-21-23-39(50(69)70)32-43(62)52(2,3)34-44(63)53(4,5)35-45(64)54(6,7)61-49(68)41(55)33-40-36-56-38-59-40/h36,38-39,41-42,55H,8-35,37H2,1-7H3,(H,56,59)(H,57,67)(H,58,65)(H,60,66)(H,61,68)(H,69,70)(H,71,72)/t39-,41+,42+/m1/s1
InChIKeyAPHJDTNUSXFASA-SMUYPNLNSA-N
XLogP6.40
TPSA313.15 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds46
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001047.37
LogP ≤ 56.40
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

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 58954604
CID 58954604
(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-[[(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-[[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
(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)-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
(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
N-[2-[2-[2-[[(5R,11S)-11-amino-5-carbamoyl-12-(1H-imidazol-5-yl)-8,8-dimethyl-7,10-dioxododecyl]amino]-2-oxoethoxy]ethoxy]ethyl]octadecanamide;molecular hydrogen
CID 159082304

Frequently Asked Questions

What is the IUPAC name of CID 58954565?
The IUPAC name of CID 58954565 (CID 58954565) is not available.
What is the SMILES notation for CID 58954565?
The canonical SMILES for CID 58954565 is CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCCC[C@H](CC(=O)C(C)(C)CC(=O)C(C)(C)CC(=O)C(C)(C)NC(=O)[C@@H]([NH])Cc1cnc[nH]1)C(=O)O)C(=O)O.
What is the InChIKey of CID 58954565?
The InChIKey is APHJDTNUSXFASA-SMUYPNLNSA-N. The full InChI is InChI=1S/C54H92N7O13/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-24-47(66)60-42(51(71)72)25-26-46(65)58-28-29-73-30-31-74-37-48(67)57-27-22-21-23-39(50(69)70)32-43(62)52(2,3)34-44(63)53(4,5)35-45(64)54(6,7)61-49(68)41(55)33-40-36-56-38-59-40/h36,38-39,41-42,55H,8-35,37H2,1-7H3,(H,56,59)(H,57,67)(H,58,65)(H,60,66)(H,61,68)(H,69,70)(H,71,72)/t39-,41+,42+/m1/s1.
What are the key properties of CID 58954565?
CID 58954565 has a molecular weight of 1047.37 g/mol, XLogP of 6.40, 46 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58954565 is sourced from PubChem (CID 58954565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).