(4S)-5-amino-4-methyl-5-oxopentanoic acid;(4S,7R)-7-[[(3S)-1-carboxy-4-oxohexan-3-yl]carbamoyl]-4-[[(2R,5S)-2-methyl-5-(2-methylpropanoylamino)-4-oxohexanoyl]amino]-5-oxodecanedioic acid;N-[(3S,4S)-3-methyl-5-oxoheptan-4-yl]hexadecanamide

C59H103N5O17 — CID 159534094

IUPAC(4S)-5-amino-4-methyl-5-oxopentanoic acid;(4S,7R)-7-[[(3S)-1-carboxy-4-oxohexan-3-yl]carbamoyl]-4-[[(2R,5S)-2-methyl-5-(2-methylpropanoylamino)-4-oxohexanoyl]amino]-5-oxodecanedioic acid;N-[(3S,4S)-3-methyl-5-oxoheptan-4-yl]hexadecanamide
SMILESCCC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)CC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)C(C)C.CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)CC)[C@@H](C)CC.C[C@@H](CCC(=O)O)C(N)=O
InChIInChI=1S/C29H45N3O12.C24H47NO2.C6H11NO3/c1-6-21(33)19(8-11-25(38)39)32-29(44)18(7-10-24(36)37)14-23(35)20(9-12-26(40)41)31-28(43)16(4)13-22(34)17(5)30-27(42)15(2)3;1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-23(27)25-24(21(4)6-2)22(26)7-3;1-4(6(7)10)2-3-5(8)9/h15-20H,6-14H2,1-5H3,(H,30,42)(H,31,43)(H,32,44)(H,36,37)(H,38,39)(H,40,41);21,24H,5-20H2,1-4H3,(H,25,27);4H,2-3H2,1H3,(H2,7,10)(H,8,9)/t16-,17+,18-,19+,20+;21-,24-;4-/m100/s1
InChIKeyMDJFIGOVYHAFEF-WDDIKTGXSA-N
MW1154.49 g/mol
LogP7.81
Rot. Bonds46

About (4S)-5-amino-4-methyl-5-oxopentanoic acid;(4S,7R)-7-[[(3S)-1-carboxy-4-oxohexan-3-yl]carbamoyl]-4-[[(2R,5S)-2-methyl-5-(2-methylpropanoylamino)-4-oxohexanoyl]amino]-5-oxodecanedioic acid;N-[(3S,4S)-3-methyl-5-oxoheptan-4-yl]hexadecanamide

(4S)-5-amino-4-methyl-5-oxopentanoic acid;(4S,7R)-7-[[(3S)-1-carboxy-4-oxohexan-3-yl]carbamoyl]-4-[[(2R,5S)-2-methyl-5-(2-methylpropanoylamino)-4-oxohexanoyl]amino]-5-oxodecanedioic acid;N-[(3S,4S)-3-methyl-5-oxoheptan-4-yl]hexadecanamide (PubChem CID 159534094) has the molecular formula C59H103N5O17 and a molecular weight of 1154.49 g/mol. Its IUPAC name is (4S)-5-amino-4-methyl-5-oxopentanoic acid;(4S,7R)-7-[[(3S)-1-carboxy-4-oxohexan-3-yl]carbamoyl]-4-[[(2R,5S)-2-methyl-5-(2-methylpropanoylamino)-4-oxohexanoyl]amino]-5-oxodecanedioic acid;N-[(3S,4S)-3-methyl-5-oxoheptan-4-yl]hexadecanamide.

Molecular Properties

Compound Name(4S)-5-amino-4-methyl-5-oxopentanoic acid;(4S,7R)-7-[[(3S)-1-carboxy-4-oxohexan-3-yl]carbamoyl]-4-[[(2R,5S)-2-methyl-5-(2-methylpropanoylamino)-4-oxohexanoyl]amino]-5-oxodecanedioic acid;N-[(3S,4S)-3-methyl-5-oxoheptan-4-yl]hexadecanamide
PubChem CID159534094
Molecular FormulaC59H103N5O17
Molecular Weight1154.49 g/mol
Exact Mass1153.73
IUPAC Name(4S)-5-amino-4-methyl-5-oxopentanoic acid;(4S,7R)-7-[[(3S)-1-carboxy-4-oxohexan-3-yl]carbamoyl]-4-[[(2R,5S)-2-methyl-5-(2-methylpropanoylamino)-4-oxohexanoyl]amino]-5-oxodecanedioic acid;N-[(3S,4S)-3-methyl-5-oxoheptan-4-yl]hexadecanamide
SMILESCCC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)CC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)C(C)C.CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)CC)[C@@H](C)CC.C[C@@H](CCC(=O)O)C(N)=O
InChIInChI=1S/C29H45N3O12.C24H47NO2.C6H11NO3/c1-6-21(33)19(8-11-25(38)39)32-29(44)18(7-10-24(36)37)14-23(35)20(9-12-26(40)41)31-28(43)16(4)13-22(34)17(5)30-27(42)15(2)3;1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-23(27)25-24(21(4)6-2)22(26)7-3;1-4(6(7)10)2-3-5(8)9/h15-20H,6-14H2,1-5H3,(H,30,42)(H,31,43)(H,32,44)(H,36,37)(H,38,39)(H,40,41);21,24H,5-20H2,1-4H3,(H,25,27);4H,2-3H2,1H3,(H2,7,10)(H,8,9)/t16-,17+,18-,19+,20+;21-,24-;4-/m100/s1
InChIKeyMDJFIGOVYHAFEF-WDDIKTGXSA-N
XLogP7.81
TPSA376.97 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds46
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001154.49
LogP ≤ 57.81
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (4S)-5-amino-4-methyl-5-oxopentanoic acid;(4S,7R)-7-[[(3S)-1-carboxy-4-oxohexan-3-yl]carbamoyl]-4-[[(2R,5S)-2-methyl-5-(2-methylpropanoylamino)-4-oxohexanoyl]amino]-5-oxodecanedioic acid;N-[(3S,4S)-3-methyl-5-oxoheptan-4-yl]hexadecanamide with MolForge

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Related Compounds

(4R,7S)-4-[[(2S)-1-amino-4-carboxy-1-oxobutan-2-yl]carbamoyl]-7-[[(2R,5S)-2,6-dimethyl-4-oxo-5-[[(2S)-4-oxo-2-propan-2-ylnonadecanoyl]amino]heptanoyl]amino]-6-oxooctanoic acid
CID 158330766
(4R,7S,8S)-7-[[(2R,5S)-7-carboxy-2-[3-(diaminomethylideneamino)propyl]-5-(hexadecanoylamino)-4-oxoheptanoyl]amino]-8-methyl-6-oxo-4-(2-oxopropylcarbamoyl)decanoic acid
CID 58070966
(4R,7S,8S)-7-[[(2R)-7-carboxy-2-[3-(diaminomethylideneamino)propyl]-5-(hexadecanoylamino)-4-oxoheptanoyl]amino]-8-methyl-6-oxo-4-(2-oxopropylcarbamoyl)decanoic acid
CID 58071111
(4R)-5-methoxy-4-[[(2S)-3-methyl-2-(tetradecanoylamino)pentanoyl]amino]-5-oxopentanoic acid
CID 118668683
(4R)-5-amino-4-[[(2S)-2-(hexanoylamino)propanoyl]amino]-5-oxopentanoic acid
CID 101061468
(2R)-5-amino-2-[[(2S,3R)-3-methyl-2-(tetradecanoylamino)pentanoyl]amino]-5-oxopentanoic acid
CID 144998851
(4S,7R)-7-[[(1S)-1,3-dicarboxypropyl]carbamoyl]-4-(2-methylpropanoylamino)-5-oxodecanedioic acid
CID 157337806
(4S)-5-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxo-4-(tetradecanoylamino)pentanoic acid
CID 10555812
(4R,7S,8S)-7-[[(2R)-5-[[(2R)-2-(4-aminobutyl)-8-(diaminomethylideneamino)-5-[[(2S)-2-(hexadecanoylamino)-3-phenylpropanoyl]amino]-4-oxooctanoyl]amino]-7-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxoheptanoyl]amino]-8-methyl-6-oxo-4-(2-oxobutylcarbamoyl)decanoic acid
CID 58070948
(4S,7R)-11-amino-7-[[(4S,7R)-7-[[(2S,5R)-6-[[(2S)-1-carboxy-3-oxopentan-2-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]carbamoyl]-4-[[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-6-hydroxy-5-(methylamino)-4-oxohexanoyl]amino]-5-oxoundecanoic acid;N-[(3R)-1-[[(3S,6R)-6-benzyl-7-[[(4S,7S)-1-(diaminomethylideneamino)-7-(hydroxymethyl)-5,8-dioxononan-4-yl]amino]-2-methyl-4,7-dioxoheptan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]hexadecanamide;(2S,5S)-2-[(2S)-butan-2-yl]-5-[[(2S,3S)-2,3-dimethylpentanoyl]amino]-4-oxo-6-phenylhexanamide
CID 161259610
bis(2-methylpropanamide);(2S)-2-(octanoylamino)pentanedioic acid
CID 157237897
(4R)-5-methoxy-4-[[(2S)-2-(octadecanoylamino)propanoyl]amino]-5-oxopentanoic acid
CID 14210835

Frequently Asked Questions

What is the IUPAC name of (4S)-5-amino-4-methyl-5-oxopentanoic acid;(4S,7R)-7-[[(3S)-1-carboxy-4-oxohexan-3-yl]carbamoyl]-4-[[(2R,5S)-2-methyl-5-(2-methylpropanoylamino)-4-oxohexanoyl]amino]-5-oxodecanedioic acid;N-[(3S,4S)-3-methyl-5-oxoheptan-4-yl]hexadecanamide?
The IUPAC name of (4S)-5-amino-4-methyl-5-oxopentanoic acid;(4S,7R)-7-[[(3S)-1-carboxy-4-oxohexan-3-yl]carbamoyl]-4-[[(2R,5S)-2-methyl-5-(2-methylpropanoylamino)-4-oxohexanoyl]amino]-5-oxodecanedioic acid;N-[(3S,4S)-3-methyl-5-oxoheptan-4-yl]hexadecanamide (CID 159534094) is (4S)-5-amino-4-methyl-5-oxopentanoic acid;(4S,7R)-7-[[(3S)-1-carboxy-4-oxohexan-3-yl]carbamoyl]-4-[[(2R,5S)-2-methyl-5-(2-methylpropanoylamino)-4-oxohexanoyl]amino]-5-oxodecanedioic acid;N-[(3S,4S)-3-methyl-5-oxoheptan-4-yl]hexadecanamide.
What is the SMILES notation for (4S)-5-amino-4-methyl-5-oxopentanoic acid;(4S,7R)-7-[[(3S)-1-carboxy-4-oxohexan-3-yl]carbamoyl]-4-[[(2R,5S)-2-methyl-5-(2-methylpropanoylamino)-4-oxohexanoyl]amino]-5-oxodecanedioic acid;N-[(3S,4S)-3-methyl-5-oxoheptan-4-yl]hexadecanamide?
The canonical SMILES for (4S)-5-amino-4-methyl-5-oxopentanoic acid;(4S,7R)-7-[[(3S)-1-carboxy-4-oxohexan-3-yl]carbamoyl]-4-[[(2R,5S)-2-methyl-5-(2-methylpropanoylamino)-4-oxohexanoyl]amino]-5-oxodecanedioic acid;N-[(3S,4S)-3-methyl-5-oxoheptan-4-yl]hexadecanamide is CCC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)CC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)C(C)C.CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)CC)[C@@H](C)CC.C[C@@H](CCC(=O)O)C(N)=O.
What is the InChIKey of (4S)-5-amino-4-methyl-5-oxopentanoic acid;(4S,7R)-7-[[(3S)-1-carboxy-4-oxohexan-3-yl]carbamoyl]-4-[[(2R,5S)-2-methyl-5-(2-methylpropanoylamino)-4-oxohexanoyl]amino]-5-oxodecanedioic acid;N-[(3S,4S)-3-methyl-5-oxoheptan-4-yl]hexadecanamide?
The InChIKey is MDJFIGOVYHAFEF-WDDIKTGXSA-N. The full InChI is InChI=1S/C29H45N3O12.C24H47NO2.C6H11NO3/c1-6-21(33)19(8-11-25(38)39)32-29(44)18(7-10-24(36)37)14-23(35)20(9-12-26(40)41)31-28(43)16(4)13-22(34)17(5)30-27(42)15(2)3;1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-23(27)25-24(21(4)6-2)22(26)7-3;1-4(6(7)10)2-3-5(8)9/h15-20H,6-14H2,1-5H3,(H,30,42)(H,31,43)(H,32,44)(H,36,37)(H,38,39)(H,40,41);21,24H,5-20H2,1-4H3,(H,25,27);4H,2-3H2,1H3,(H2,7,10)(H,8,9)/t16-,17+,18-,19+,20+;21-,24-;4-/m100/s1.
What are the key properties of (4S)-5-amino-4-methyl-5-oxopentanoic acid;(4S,7R)-7-[[(3S)-1-carboxy-4-oxohexan-3-yl]carbamoyl]-4-[[(2R,5S)-2-methyl-5-(2-methylpropanoylamino)-4-oxohexanoyl]amino]-5-oxodecanedioic acid;N-[(3S,4S)-3-methyl-5-oxoheptan-4-yl]hexadecanamide?
(4S)-5-amino-4-methyl-5-oxopentanoic acid;(4S,7R)-7-[[(3S)-1-carboxy-4-oxohexan-3-yl]carbamoyl]-4-[[(2R,5S)-2-methyl-5-(2-methylpropanoylamino)-4-oxohexanoyl]amino]-5-oxodecanedioic acid;N-[(3S,4S)-3-methyl-5-oxoheptan-4-yl]hexadecanamide has a molecular weight of 1154.49 g/mol, XLogP of 7.81, 46 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-amino-4-methyl-5-oxopentanoic acid;(4S,7R)-7-[[(3S)-1-carboxy-4-oxohexan-3-yl]carbamoyl]-4-[[(2R,5S)-2-methyl-5-(2-methylpropanoylamino)-4-oxohexanoyl]amino]-5-oxodecanedioic acid;N-[(3S,4S)-3-methyl-5-oxoheptan-4-yl]hexadecanamide is sourced from PubChem (CID 159534094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).