CID 59602901

C54H95N10O13 — CID 59602901

IUPAC—
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCCC[C@H](NCC(=O)C(C)(C)NCC(=O)C(C)(C)NCC(=O)C(C)(C)NC(=O)[C@@H]([NH])Cc1cnc[nH]1)C(=O)O)C(=O)O
InChIInChI=1S/C54H95N10O13/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-24-47(69)63-42(51(74)75)25-26-46(68)58-28-29-76-30-31-77-37-48(70)57-27-22-21-23-41(50(72)73)59-34-43(65)52(2,3)61-35-44(66)53(4,5)62-36-45(67)54(6,7)64-49(71)40(55)32-39-33-56-38-60-39/h33,38,40-42,55,59,61-62H,8-32,34-37H2,1-7H3,(H,56,60)(H,57,70)(H,58,68)(H,63,69)(H,64,71)(H,72,73)(H,74,75)/t40-,41-,42-/m0/s1
InChIKeyOYAUGRUVRYVGCS-BJKOEGOMSA-N
MW1092.41 g/mol
LogP3.25
Rot. Bonds49

About CID 59602901

CID 59602901 (PubChem CID 59602901) has the molecular formula C54H95N10O13 and a molecular weight of 1092.41 g/mol.

Molecular Properties

Compound NameCID 59602901
PubChem CID59602901
Molecular FormulaC54H95N10O13
Molecular Weight1092.41 g/mol
Exact Mass1091.71
IUPAC Name—
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCCC[C@H](NCC(=O)C(C)(C)NCC(=O)C(C)(C)NCC(=O)C(C)(C)NC(=O)[C@@H]([NH])Cc1cnc[nH]1)C(=O)O)C(=O)O
InChIInChI=1S/C54H95N10O13/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-24-47(69)63-42(51(74)75)25-26-46(68)58-28-29-76-30-31-77-37-48(70)57-27-22-21-23-41(50(72)73)59-34-43(65)52(2,3)61-35-44(66)53(4,5)62-36-45(67)54(6,7)64-49(71)40(55)32-39-33-56-38-60-39/h33,38,40-42,55,59,61-62H,8-32,34-37H2,1-7H3,(H,56,60)(H,57,70)(H,58,68)(H,63,69)(H,64,71)(H,72,73)(H,74,75)/t40-,41-,42-/m0/s1
InChIKeyOYAUGRUVRYVGCS-BJKOEGOMSA-N
XLogP3.25
TPSA349.24 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds49
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001092.41
LogP ≤ 53.25
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

CID 59602951
CID 59602951
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 59602901?
The IUPAC name of CID 59602901 (CID 59602901) is not available.
What is the SMILES notation for CID 59602901?
The canonical SMILES for CID 59602901 is CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCCC[C@H](NCC(=O)C(C)(C)NCC(=O)C(C)(C)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 59602901?
The InChIKey is OYAUGRUVRYVGCS-BJKOEGOMSA-N. The full InChI is InChI=1S/C54H95N10O13/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-24-47(69)63-42(51(74)75)25-26-46(68)58-28-29-76-30-31-77-37-48(70)57-27-22-21-23-41(50(72)73)59-34-43(65)52(2,3)61-35-44(66)53(4,5)62-36-45(67)54(6,7)64-49(71)40(55)32-39-33-56-38-60-39/h33,38,40-42,55,59,61-62H,8-32,34-37H2,1-7H3,(H,56,60)(H,57,70)(H,58,68)(H,63,69)(H,64,71)(H,72,73)(H,74,75)/t40-,41-,42-/m0/s1.
What are the key properties of CID 59602901?
CID 59602901 has a molecular weight of 1092.41 g/mol, XLogP of 3.25, 49 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59602901 is sourced from PubChem (CID 59602901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).