CID 101124297

C59H107N12O13 — CID 101124297

IUPAC—
SMILESCCCCCCCCNC(C)(C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)NCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NC1(C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)OC)C(C)CC)CC(C)(C)N([O])C(C)(C)C1
InChIInChI=1S/C59H107N12O13/c1-19-21-22-23-24-25-26-64-57(14,15)52(80)62-32-45(74)65-40(27-36(3)4)48(76)69-58(16,17)53(81)61-30-43(72)60-31-44(73)66-41(28-37(5)6)49(77)70-59(34-55(10,11)71(83)56(12,13)35-59)54(82)63-33-46(75)68-47(39(9)20-2)50(78)67-42(29-38(7)8)51(79)84-18/h36-42,47,64H,19-35H2,1-18H3,(H,60,72)(H,61,81)(H,62,80)(H,63,82)(H,65,74)(H,66,73)(H,67,78)(H,68,75)(H,69,76)(H,70,77)/t39?,40-,41-,42-,47-/m0/s1
InChIKeyHHRPDQNQJAQOEL-SONOUURTSA-N
MW1192.58 g/mol
LogP2.22
Rot. Bonds37

About CID 101124297

CID 101124297 (PubChem CID 101124297) has the molecular formula C59H107N12O13 and a molecular weight of 1192.58 g/mol.

Molecular Properties

Compound NameCID 101124297
PubChem CID101124297
Molecular FormulaC59H107N12O13
Molecular Weight1192.58 g/mol
Exact Mass1191.81
IUPAC Name—
SMILESCCCCCCCCNC(C)(C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)NCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NC1(C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)OC)C(C)CC)CC(C)(C)N([O])C(C)(C)C1
InChIInChI=1S/C59H107N12O13/c1-19-21-22-23-24-25-26-64-57(14,15)52(80)62-32-45(74)65-40(27-36(3)4)48(76)69-58(16,17)53(81)61-30-43(72)60-31-44(73)66-41(28-37(5)6)49(77)70-59(34-55(10,11)71(83)56(12,13)35-59)54(82)63-33-46(75)68-47(39(9)20-2)50(78)67-42(29-38(7)8)51(79)84-18/h36-42,47,64H,19-35H2,1-18H3,(H,60,72)(H,61,81)(H,62,80)(H,63,82)(H,65,74)(H,66,73)(H,67,78)(H,68,75)(H,69,76)(H,70,77)/t39?,40-,41-,42-,47-/m0/s1
InChIKeyHHRPDQNQJAQOEL-SONOUURTSA-N
XLogP2.22
TPSA352.47 Ų
H-Bond Donors11
H-Bond Acceptors14
Rotatable Bonds37
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001192.58
LogP ≤ 52.22
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[2-[[(2S)-1-[[1-[[2-[[2-[[(2S)-1-[[4-[[2-[[(2S,3S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]-2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2,2,6,6-tetramethyl-1-octyl-1-oxidopiperidin-1-ium-4-carboxamide
CID 101039514
8-hydroxy-N-[1-[[2-[[(2S)-1-[[1-[[2-[[2-[[(2S)-1-[[1-[[2-[[(2S,3S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]octanamide
CID 102279252
N-[1-[[2-[[(2S)-1-[[1-[[2-[[2-[[(2S)-1-[[1-[[2-[[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]octanamide
CID 164620595
N-[1-[[2-[[(2S)-1-[[1-[[2-[[(2S,3S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]octanamide
CID 164610944
N-[1-[[(2S)-6-amino-1-[[(2S)-1-[[1-[[(2S)-6-amino-1-[[1-[[(2S)-1-[[1-[[(2S)-6-amino-1-[[(2S,3S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]octanamide
CID 56955338
(2S,3S)-N-[(2S,3R)-1-[[2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]-3-methyl-2-(propanoylamino)pentanamide
CID 129449877
1-hexanoyl-N-[1-[[2-[[2-methyl-1-[[2-[[4-methyl-1-[[2-methyl-1-[[2-methyl-1-oxo-1-(propylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxodecan-2-yl]pyrrolidine-2-carboxamide
CID 135214825
methyl 4-methyl-2-(tridecanoylamino)pentanoate
CID 19368983
(4R)-5-methoxy-4-[[(2S)-3-methyl-2-(tetradecanoylamino)pentanoyl]amino]-5-oxopentanoic acid
CID 118668683
N-[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexadecanamide
CID 10129417
methyl (2S)-2-[[(2S)-5-amino-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[2-[methyl-[2-methyl-2-(tetradecanoylamino)propanoyl]amino]acetyl]amino]pentanoyl]amino]butanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoate
CID 5273299
methyl (2S)-4-methyl-2-[[2-[[(E)-3-[(2S)-1-[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]butanoyl]pyrrolidin-2-yl]prop-2-enoyl]amino]acetyl]amino]pentanoate
CID 11050941

Frequently Asked Questions

What is the IUPAC name of CID 101124297?
The IUPAC name of CID 101124297 (CID 101124297) is not available.
What is the SMILES notation for CID 101124297?
The canonical SMILES for CID 101124297 is CCCCCCCCNC(C)(C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)NCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NC1(C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)OC)C(C)CC)CC(C)(C)N([O])C(C)(C)C1.
What is the InChIKey of CID 101124297?
The InChIKey is HHRPDQNQJAQOEL-SONOUURTSA-N. The full InChI is InChI=1S/C59H107N12O13/c1-19-21-22-23-24-25-26-64-57(14,15)52(80)62-32-45(74)65-40(27-36(3)4)48(76)69-58(16,17)53(81)61-30-43(72)60-31-44(73)66-41(28-37(5)6)49(77)70-59(34-55(10,11)71(83)56(12,13)35-59)54(82)63-33-46(75)68-47(39(9)20-2)50(78)67-42(29-38(7)8)51(79)84-18/h36-42,47,64H,19-35H2,1-18H3,(H,60,72)(H,61,81)(H,62,80)(H,63,82)(H,65,74)(H,66,73)(H,67,78)(H,68,75)(H,69,76)(H,70,77)/t39?,40-,41-,42-,47-/m0/s1.
What are the key properties of CID 101124297?
CID 101124297 has a molecular weight of 1192.58 g/mol, XLogP of 2.22, 37 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101124297 is sourced from PubChem (CID 101124297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).